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

C16H10ClFN2O2 — CID 58156726

IUPAC3-[1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnn(-c3ccc(F)c(Cl)c3)c2)c1
InChIInChI=1S/C16H10ClFN2O2/c17-14-7-13(4-5-15(14)18)20-9-12(8-19-20)10-2-1-3-11(6-10)16(21)22/h1-9H,(H,21,22)
InChIKeyNZNXRQKYXNCAOO-UHFFFAOYSA-N
MW316.72 g/mol
LogP4.03
Rot. Bonds3

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

3-[1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]benzoic acid (PubChem CID 58156726) has the molecular formula C16H10ClFN2O2 and a molecular weight of 316.72 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]benzoic acid
PubChem CID58156726
Molecular FormulaC16H10ClFN2O2
Molecular Weight316.72 g/mol
Exact Mass316.04
IUPAC Name3-[1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnn(-c3ccc(F)c(Cl)c3)c2)c1
InChIInChI=1S/C16H10ClFN2O2/c17-14-7-13(4-5-15(14)18)20-9-12(8-19-20)10-2-1-3-11(6-10)16(21)22/h1-9H,(H,21,22)
InChIKeyNZNXRQKYXNCAOO-UHFFFAOYSA-N
XLogP4.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]benzoic acid (CID 58156726) is 3-[1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]benzoic acid is O=C(O)c1cccc(-c2cnn(-c3ccc(F)c(Cl)c3)c2)c1.
What is the InChIKey of 3-[1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]benzoic acid?
The InChIKey is NZNXRQKYXNCAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O2/c17-14-7-13(4-5-15(14)18)20-9-12(8-19-20)10-2-1-3-11(6-10)16(21)22/h1-9H,(H,21,22).
What are the key properties of 3-[1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]benzoic acid?
3-[1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]benzoic acid has a molecular weight of 316.72 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 58156726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).