1-benzyl-3-phenylpyrazole-5-carboxylic acid

C17H14N2O2 — CID 15991004

IUPAC1-benzyl-3-phenylpyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C17H14N2O2/c20-17(21)16-11-15(14-9-5-2-6-10-14)18-19(16)12-13-7-3-1-4-8-13/h1-11H,12H2,(H,20,21)
InChIKeyBKKZEKMUTJMNQZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.30
Rot. Bonds4

About 1-benzyl-3-phenylpyrazole-5-carboxylic acid

1-benzyl-3-phenylpyrazole-5-carboxylic acid (PubChem CID 15991004) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-benzyl-3-phenylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-phenylpyrazole-5-carboxylic acid
PubChem CID15991004
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name1-benzyl-3-phenylpyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C17H14N2O2/c20-17(21)16-11-15(14-9-5-2-6-10-14)18-19(16)12-13-7-3-1-4-8-13/h1-11H,12H2,(H,20,21)
InChIKeyBKKZEKMUTJMNQZ-UHFFFAOYSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 612274
1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
1-((4-Chlorophenyl)methyl)-1H-indazole-3-carboxylic acid
CID 100493
4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
CID 1477243
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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-phenylpyrazole-5-carboxylic acid?
The IUPAC name of 1-benzyl-3-phenylpyrazole-5-carboxylic acid (CID 15991004) is 1-benzyl-3-phenylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-phenylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-3-phenylpyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccccc2)nn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-phenylpyrazole-5-carboxylic acid?
The InChIKey is BKKZEKMUTJMNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-17(21)16-11-15(14-9-5-2-6-10-14)18-19(16)12-13-7-3-1-4-8-13/h1-11H,12H2,(H,20,21).
What are the key properties of 1-benzyl-3-phenylpyrazole-5-carboxylic acid?
1-benzyl-3-phenylpyrazole-5-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-phenylpyrazole-5-carboxylic acid is sourced from PubChem (CID 15991004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).