3-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]benzoic acid

C16H10ClFN2O2 — CID 141357490

IUPAC3-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(-c3ccc(Cl)cc3F)[nH]n2)c1
InChIInChI=1S/C16H10ClFN2O2/c17-11-4-5-12(13(18)7-11)15-8-14(19-20-15)9-2-1-3-10(6-9)16(21)22/h1-8H,(H,19,20)(H,21,22)
InChIKeyHFRIXIQQBXNRGV-UHFFFAOYSA-N
MW316.72 g/mol
LogP4.23
Rot. Bonds3

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

3-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]benzoic acid (PubChem CID 141357490) has the molecular formula C16H10ClFN2O2 and a molecular weight of 316.72 g/mol. Its IUPAC name is 3-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]benzoic acid
PubChem CID141357490
Molecular FormulaC16H10ClFN2O2
Molecular Weight316.72 g/mol
Exact Mass316.04
IUPAC Name3-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(-c3ccc(Cl)cc3F)[nH]n2)c1
InChIInChI=1S/C16H10ClFN2O2/c17-11-4-5-12(13(18)7-11)15-8-14(19-20-15)9-2-1-3-10(6-9)16(21)22/h1-8H,(H,19,20)(H,21,22)
InChIKeyHFRIXIQQBXNRGV-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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]benzoic acid (CID 141357490) is 3-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]benzoic acid is O=C(O)c1cccc(-c2cc(-c3ccc(Cl)cc3F)[nH]n2)c1.
What is the InChIKey of 3-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]benzoic acid?
The InChIKey is HFRIXIQQBXNRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O2/c17-11-4-5-12(13(18)7-11)15-8-14(19-20-15)9-2-1-3-10(6-9)16(21)22/h1-8H,(H,19,20)(H,21,22).
What are the key properties of 3-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]benzoic acid?
3-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-3-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 3-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 141357490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).