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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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).