4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid

C18H13N3O2 — CID 58003616

IUPAC4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid
SMILESCc1ccc(-c2nn(-c3ccc(C(=O)O)cc3)cc2C#N)cc1
InChIInChI=1S/C18H13N3O2/c1-12-2-4-13(5-3-12)17-15(10-19)11-21(20-17)16-8-6-14(7-9-16)18(22)23/h2-9,11H,1H3,(H,22,23)
InChIKeyWDADHBMPYVQXCC-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.42
Rot. Bonds3

About 4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid

4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid (PubChem CID 58003616) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid
PubChem CID58003616
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid
SMILESCc1ccc(-c2nn(-c3ccc(C(=O)O)cc3)cc2C#N)cc1
InChIInChI=1S/C18H13N3O2/c1-12-2-4-13(5-3-12)17-15(10-19)11-21(20-17)16-8-6-14(7-9-16)18(22)23/h2-9,11H,1H3,(H,22,23)
InChIKeyWDADHBMPYVQXCC-UHFFFAOYSA-N
XLogP3.42
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbonitrile
CID 42624862
methyl 4-(4-cyano-3-phenylpyrazol-1-yl)benzoate
CID 58003674
4-[4-cyano-3-(2-methylcyclopenta-1,3-dien-1-yl)pyrazol-1-yl]benzoic acid
CID 58003636
4-(4-cyano-3-cyclopenta-1,4-dien-1-ylpyrazol-1-yl)benzoic acid
CID 58003660
4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid
CID 155808677
4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
CID 172942409
3-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carbonitrile
CID 42624866
4-[4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]-3-(4-hydroxyphenyl)pyrazol-1-yl]benzoic acid
CID 137255312
acetonitrile;4-methylbenzoic acid
CID 174694292
alumane;4-methylbenzoic acid
CID 173230362
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 20542672

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid (CID 58003616) is 4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid is Cc1ccc(-c2nn(-c3ccc(C(=O)O)cc3)cc2C#N)cc1.
What is the InChIKey of 4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid?
The InChIKey is WDADHBMPYVQXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-12-2-4-13(5-3-12)17-15(10-19)11-21(20-17)16-8-6-14(7-9-16)18(22)23/h2-9,11H,1H3,(H,22,23).
What are the key properties of 4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid?
4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid has a molecular weight of 303.32 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 58003616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).