ChemFOnt: Showing chemical card for 1-Phenyl-3 or 5-propylpyrazole (CFc000282785)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:28 UTC

Chemfont ID

CFc000282785

Molecule Identification

Common Name

1-Phenyl-3 or 5-propylpyrazole

Definition

It is used as a food additive .

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₄N₂

Average Molecular Weight

186.258

Monoisotopic Molecular Weight

186.115698459

IUPAC Name

1-phenyl-3-propyl-1H-pyrazole

Traditional Name

1-phenyl-3-propylpyrazole

CAS Registry Number

65504-93-0

SMILES

CCCC1=NN(C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H14N2/c1-2-6-11-9-10-14(13-11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3

InChI Key

ZHVUSSKUCZSPFQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Exogenous (HMDB: HMDB0303269)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.62 g/L	ALOGPS
logP	3.87	ALOGPS
logP	3.34	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	2.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	58.24 m³·mol⁻¹	ChemAxon
Polarizability	22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303269

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010074

KNApSAcK ID

Not Available

Chemspider ID

28588572

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57320331

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Phenyl-3 or 5-propylpyrazole (CFc000282785)

MOL for CFc000282785 (1-Phenyl-3 or 5-propylpyrazole)

3D MOL for CFc000282785 (1-Phenyl-3 or 5-propylpyrazole)

3D SDF for CFc000282785 (1-Phenyl-3 or 5-propylpyrazole)

3D-SDF for CFc000282785 (1-Phenyl-3 or 5-propylpyrazole)

PDB for CFc000282785 (1-Phenyl-3 or 5-propylpyrazole)

3D PDB for CFc000282785 (1-Phenyl-3 or 5-propylpyrazole)

SMILES for CFc000282785 (1-Phenyl-3 or 5-propylpyrazole)

INCHI for CFc000282785 (1-Phenyl-3 or 5-propylpyrazole)

Structure for CFc000282785 (1-Phenyl-3 or 5-propylpyrazole)

3D Structure for CFc000282785 (1-Phenyl-3 or 5-propylpyrazole)