3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid

C16H11ClN2O2 — CID 11522261

IUPAC3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2ccc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C16H11ClN2O2/c17-13-6-4-11(5-7-13)15-8-9-19(18-15)14-3-1-2-12(10-14)16(20)21/h1-10H,(H,20,21)
InChIKeyUHOJTNYXVUZWPZ-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.89
Rot. Bonds3

About 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid

3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid (PubChem CID 11522261) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid
PubChem CID11522261
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2ccc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C16H11ClN2O2/c17-13-6-4-11(5-7-13)15-8-9-19(18-15)14-3-1-2-12(10-14)16(20)21/h1-10H,(H,20,21)
InChIKeyUHOJTNYXVUZWPZ-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 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid (CID 11522261) is 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2ccc(-c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid?
The InChIKey is UHOJTNYXVUZWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c17-13-6-4-11(5-7-13)15-8-9-19(18-15)14-3-1-2-12(10-14)16(20)21/h1-10H,(H,20,21).
What are the key properties of 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid?
3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoic 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 3-[3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 11522261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).