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

C16H11ClN2O2 — CID 5179232

IUPAC4-[4-(4-chlorophenyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C16H11ClN2O2/c17-14-5-1-11(2-6-14)13-9-18-19(10-13)15-7-3-12(4-8-15)16(20)21/h1-10H,(H,20,21)
InChIKeyCSDGKFGDWSKXIS-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.89
Rot. Bonds3

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

4-[4-(4-chlorophenyl)pyrazol-1-yl]benzoic acid (PubChem CID 5179232) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)pyrazol-1-yl]benzoic acid
PubChem CID5179232
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name4-[4-(4-chlorophenyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C16H11ClN2O2/c17-14-5-1-11(2-6-14)13-9-18-19(10-13)15-7-3-12(4-8-15)16(20)21/h1-10H,(H,20,21)
InChIKeyCSDGKFGDWSKXIS-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 4-[4-(4-chlorophenyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)pyrazol-1-yl]benzoic acid (CID 5179232) is 4-[4-(4-chlorophenyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(-c3ccc(Cl)cc3)cn2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)pyrazol-1-yl]benzoic acid?
The InChIKey is CSDGKFGDWSKXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c17-14-5-1-11(2-6-14)13-9-18-19(10-13)15-7-3-12(4-8-15)16(20)21/h1-10H,(H,20,21).
What are the key properties of 4-[4-(4-chlorophenyl)pyrazol-1-yl]benzoic acid?
4-[4-(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 4-[4-(4-chlorophenyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 5179232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).