2-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid

C12H7ClF4N2O2 — CID 67554406

IUPAC2-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid
SMILESCn1nc(-c2c(F)ccc(C(=O)O)c2Cl)cc1C(F)(F)F
InChIInChI=1S/C12H7ClF4N2O2/c1-19-8(12(15,16)17)4-7(18-19)9-6(14)3-2-5(10(9)13)11(20)21/h2-4H,1H3,(H,20,21)
InChIKeyAVISMLQENULAAT-UHFFFAOYSA-N
MW322.65 g/mol
LogP3.60
Rot. Bonds2

About 2-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid

2-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid (PubChem CID 67554406) has the molecular formula C12H7ClF4N2O2 and a molecular weight of 322.65 g/mol. Its IUPAC name is 2-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid
PubChem CID67554406
Molecular FormulaC12H7ClF4N2O2
Molecular Weight322.65 g/mol
Exact Mass322.01
IUPAC Name2-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid
SMILESCn1nc(-c2c(F)ccc(C(=O)O)c2Cl)cc1C(F)(F)F
InChIInChI=1S/C12H7ClF4N2O2/c1-19-8(12(15,16)17)4-7(18-19)9-6(14)3-2-5(10(9)13)11(20)21/h2-4H,1H3,(H,20,21)
InChIKeyAVISMLQENULAAT-UHFFFAOYSA-N
XLogP3.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid?
The IUPAC name of 2-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid (CID 67554406) is 2-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid is Cn1nc(-c2c(F)ccc(C(=O)O)c2Cl)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid?
The InChIKey is AVISMLQENULAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF4N2O2/c1-19-8(12(15,16)17)4-7(18-19)9-6(14)3-2-5(10(9)13)11(20)21/h2-4H,1H3,(H,20,21).
What are the key properties of 2-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid?
2-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid has a molecular weight of 322.65 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 67554406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).