2-chloro-5-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid

C11H8ClFN2O2 — CID 122568225

IUPAC2-chloro-5-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid
SMILESCn1nccc1-c1cc(Cl)c(C(=O)O)cc1F
InChIInChI=1S/C11H8ClFN2O2/c1-15-10(2-3-14-15)7-4-8(12)6(11(16)17)5-9(7)13/h2-5H,1H3,(H,16,17)
InChIKeyUPFAQPJGGZXGKO-UHFFFAOYSA-N
MW254.65 g/mol
LogP2.58
Rot. Bonds2

About 2-chloro-5-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid

2-chloro-5-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid (PubChem CID 122568225) has the molecular formula C11H8ClFN2O2 and a molecular weight of 254.65 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid
PubChem CID122568225
Molecular FormulaC11H8ClFN2O2
Molecular Weight254.65 g/mol
Exact Mass254.03
IUPAC Name2-chloro-5-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid
SMILESCn1nccc1-c1cc(Cl)c(C(=O)O)cc1F
InChIInChI=1S/C11H8ClFN2O2/c1-15-10(2-3-14-15)7-4-8(12)6(11(16)17)5-9(7)13/h2-5H,1H3,(H,16,17)
InChIKeyUPFAQPJGGZXGKO-UHFFFAOYSA-N
XLogP2.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.65
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid
CID 63961568
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
2-amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid
CID 151139228
4-chloro-5-methyl-2-(2-methylpyrazol-3-yl)phenol
CID 137130386
1-methyl-5-(2-methylpyrazol-3-yl)pyrazole-4-carboxylic acid
CID 130678199
4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid
CID 171393077
5-fluoro-N-(5-fluoro-2-pyridinyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxamide
CID 171091313
2,4-difluoro-6-(2-methylpyrazol-3-yl)phenol
CID 2804884
5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117425068
4-(2-methylpyrazol-3-yl)pyrimidine-5-carboxylic acid
CID 84672117
sodium;2,4-dichloro-5-fluorobenzoic acid;hydride
CID 174763775
5-(2-chloro-6-fluorophenyl)-1-methylpyrazole
CID 175129840

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid?
The IUPAC name of 2-chloro-5-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid (CID 122568225) is 2-chloro-5-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid.
What is the SMILES notation for 2-chloro-5-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid?
The canonical SMILES for 2-chloro-5-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid is Cn1nccc1-c1cc(Cl)c(C(=O)O)cc1F.
What is the InChIKey of 2-chloro-5-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid?
The InChIKey is UPFAQPJGGZXGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2/c1-15-10(2-3-14-15)7-4-8(12)6(11(16)17)5-9(7)13/h2-5H,1H3,(H,16,17).
What are the key properties of 2-chloro-5-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid?
2-chloro-5-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid has a molecular weight of 254.65 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid is sourced from PubChem (CID 122568225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).