5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylic acid

C16H11ClN2O2 — CID 1477254

IUPAC5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C16H11ClN2O2/c17-13-9-5-4-8-12(13)15-10-14(16(20)21)18-19(15)11-6-2-1-3-7-11/h1-10H,(H,20,21)
InChIKeyDUUFTTXEHSSHSJ-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.89
Rot. Bonds3

About 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylic acid

5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylic acid (PubChem CID 1477254) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylic acid
PubChem CID1477254
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C16H11ClN2O2/c17-13-9-5-4-8-12(13)15-10-14(16(20)21)18-19(15)11-6-2-1-3-7-11/h1-10H,(H,20,21)
InChIKeyDUUFTTXEHSSHSJ-UHFFFAOYSA-N
XLogP3.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylic acid (CID 1477254) is 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylic acid is O=C(O)c1cc(-c2ccccc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is DUUFTTXEHSSHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c17-13-9-5-4-8-12(13)15-10-14(16(20)21)18-19(15)11-6-2-1-3-7-11/h1-10H,(H,20,21).
What are the key properties of 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylic acid?
5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 298.73 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 1477254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).