1,3-diphenylpyrazole-4-carboxylic acid

C16H12N2O2 — CID 847409

IUPAC1,3-diphenylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C16H12N2O2/c19-16(20)14-11-18(13-9-5-2-6-10-13)17-15(14)12-7-3-1-4-8-12/h1-11H,(H,19,20)
InChIKeyOTDDCLPBNWLJLH-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.24
Rot. Bonds3

About 1,3-diphenylpyrazole-4-carboxylic acid

1,3-diphenylpyrazole-4-carboxylic acid (PubChem CID 847409) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1,3-diphenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-diphenylpyrazole-4-carboxylic acid
PubChem CID847409
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name1,3-diphenylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C16H12N2O2/c19-16(20)14-11-18(13-9-5-2-6-10-13)17-15(14)12-7-3-1-4-8-12/h1-11H,(H,19,20)
InChIKeyOTDDCLPBNWLJLH-UHFFFAOYSA-N
XLogP3.24
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-1H-pyrazole-4-carboxylic acid
CID 121026
1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 688699
1-(4-chlorophenyl)-5-propyl-1H-pyrazole-4-carboxylic acid
CID 2777583
2-Hydroxyphenyl 1-phenyl-1H-pyrazol-4-yl ketone
CID 688697
1,3-Diphenyl-1H-pyrazole-4-carboxaldehyde
CID 555820
2-Pyrazolylbenzoic acid
CID 4738383
5-Methyl-1-phenylpyrazole-4-carboxylic acid
CID 145221
1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid
CID 976454
3-(3-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 2377173
1,5-diphenyl-1H-pyrazole-4-carboxylic acid
CID 3801066
1-benzyl-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2566102
5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxylic acid
CID 673680

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenylpyrazole-4-carboxylic acid?
The IUPAC name of 1,3-diphenylpyrazole-4-carboxylic acid (CID 847409) is 1,3-diphenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-diphenylpyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-diphenylpyrazole-4-carboxylic acid is O=C(O)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 1,3-diphenylpyrazole-4-carboxylic acid?
The InChIKey is OTDDCLPBNWLJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c19-16(20)14-11-18(13-9-5-2-6-10-13)17-15(14)12-7-3-1-4-8-12/h1-11H,(H,19,20).
What are the key properties of 1,3-diphenylpyrazole-4-carboxylic acid?
1,3-diphenylpyrazole-4-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 847409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).