1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxylic acid

C18H16N2O2 — CID 2463142

IUPAC1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C18H16N2O2/c1-13-7-9-15(10-8-13)17-16(18(21)22)12-20(19-17)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,21,22)
InChIKeyLPXNEXTXAIVFDK-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.61
Rot. Bonds4

About 1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxylic acid

1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxylic acid (PubChem CID 2463142) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxylic acid
PubChem CID2463142
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C18H16N2O2/c1-13-7-9-15(10-8-13)17-16(18(21)22)12-20(19-17)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,21,22)
InChIKeyLPXNEXTXAIVFDK-UHFFFAOYSA-N
XLogP3.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Pyrazolylbenzoic acid
CID 4738383
1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid
CID 976454
1-benzyl-3-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde
CID 2063316
1,5-diphenyl-1H-pyrazole-4-carboxylic acid
CID 3801066
1-benzyl-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2566102
1-Benzyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 2826762
4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxylic acid
CID 673680
(2E)-3-(1-benzyl-3-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 2565969
1-Methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
CID 2795474
1-benzyl-3-(4-ethylphenyl)-1H-pyrazole-4-carbaldehyde
CID 2446579
1-(4-methylphenyl)-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2513400

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxylic acid (CID 2463142) is 1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxylic acid is Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)O)cc1.
What is the InChIKey of 1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is LPXNEXTXAIVFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-13-7-9-15(10-8-13)17-16(18(21)22)12-20(19-17)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,21,22).
What are the key properties of 1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxylic acid?
1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-methylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 2463142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).