1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid

C18H16N2O2 — CID 15991006

IUPAC1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C18H16N2O2/c1-13-7-9-15(10-8-13)16-11-17(18(21)22)20(19-16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,22)
InChIKeyOTRPLYXESVAETE-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.61
Rot. Bonds4

About 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid

1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid (PubChem CID 15991006) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid
PubChem CID15991006
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C18H16N2O2/c1-13-7-9-15(10-8-13)16-11-17(18(21)22)20(19-16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,22)
InChIKeyOTRPLYXESVAETE-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

1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
CID 14971714
2-Benzyl-5-butyl-4-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2H-pyrazole-3-carboxylic acid
CID 14971715
1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
Xinidamine
CID 68675
1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
CID 869081
4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
CID 138756829
1-Benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
CID 2744515
3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971716

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid (CID 15991006) is 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)n(Cc3ccccc3)n2)cc1.
What is the InChIKey of 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid?
The InChIKey is OTRPLYXESVAETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-13-7-9-15(10-8-13)16-11-17(18(21)22)20(19-16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,21,22).
What are the key properties of 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylic acid?
1-benzyl-3-(4-methylphenyl)pyrazole-5-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-5-carboxylic acid is sourced from PubChem (CID 15991006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).