2-[3-(4-chlorophenyl)-4-fluoro-1H-pyrazol-5-yl]benzoic acid

C16H10ClFN2O2 — CID 135133101

IUPAC2-[3-(4-chlorophenyl)-4-fluoro-1H-pyrazol-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1[nH]nc(-c2ccc(Cl)cc2)c1F
InChIInChI=1S/C16H10ClFN2O2/c17-10-7-5-9(6-8-10)14-13(18)15(20-19-14)11-3-1-2-4-12(11)16(21)22/h1-8H,(H,19,20)(H,21,22)
InChIKeyNXXNZFMGXHATFS-UHFFFAOYSA-N
MW316.72 g/mol
LogP4.23
Rot. Bonds3

About 2-[3-(4-chlorophenyl)-4-fluoro-1H-pyrazol-5-yl]benzoic acid

2-[3-(4-chlorophenyl)-4-fluoro-1H-pyrazol-5-yl]benzoic acid (PubChem CID 135133101) has the molecular formula C16H10ClFN2O2 and a molecular weight of 316.72 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-fluoro-1H-pyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-fluoro-1H-pyrazol-5-yl]benzoic acid
PubChem CID135133101
Molecular FormulaC16H10ClFN2O2
Molecular Weight316.72 g/mol
Exact Mass316.04
IUPAC Name2-[3-(4-chlorophenyl)-4-fluoro-1H-pyrazol-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1[nH]nc(-c2ccc(Cl)cc2)c1F
InChIInChI=1S/C16H10ClFN2O2/c17-10-7-5-9(6-8-10)14-13(18)15(20-19-14)11-3-1-2-4-12(11)16(21)22/h1-8H,(H,19,20)(H,21,22)
InChIKeyNXXNZFMGXHATFS-UHFFFAOYSA-N
XLogP4.23
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[3-(4-chlorophenyl)-4-fluoro-1H-pyrazol-5-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-fluoro-1H-pyrazol-5-yl]benzoic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-fluoro-1H-pyrazol-5-yl]benzoic acid (CID 135133101) is 2-[3-(4-chlorophenyl)-4-fluoro-1H-pyrazol-5-yl]benzoic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-fluoro-1H-pyrazol-5-yl]benzoic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-fluoro-1H-pyrazol-5-yl]benzoic acid is O=C(O)c1ccccc1-c1[nH]nc(-c2ccc(Cl)cc2)c1F.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-fluoro-1H-pyrazol-5-yl]benzoic acid?
The InChIKey is NXXNZFMGXHATFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O2/c17-10-7-5-9(6-8-10)14-13(18)15(20-19-14)11-3-1-2-4-12(11)16(21)22/h1-8H,(H,19,20)(H,21,22).
What are the key properties of 2-[3-(4-chlorophenyl)-4-fluoro-1H-pyrazol-5-yl]benzoic acid?
2-[3-(4-chlorophenyl)-4-fluoro-1H-pyrazol-5-yl]benzoic acid has a molecular weight of 316.72 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-fluoro-1H-pyrazol-5-yl]benzoic acid is sourced from PubChem (CID 135133101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).