5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid

C12H10ClFN2O2 — CID 114012248

IUPAC5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
SMILESCc1c(Cl)cnn1Cc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H10ClFN2O2/c1-7-10(13)5-15-16(7)6-8-2-3-11(14)9(4-8)12(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyFTLWEYNHPGEBNF-UHFFFAOYSA-N
MW268.68 g/mol
LogP2.73
Rot. Bonds3

About 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid

5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid (PubChem CID 114012248) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.68 g/mol. Its IUPAC name is 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
PubChem CID114012248
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.68 g/mol
Exact Mass268.04
IUPAC Name5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
SMILESCc1c(Cl)cnn1Cc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H10ClFN2O2/c1-7-10(13)5-15-16(7)6-8-2-3-11(14)9(4-8)12(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyFTLWEYNHPGEBNF-UHFFFAOYSA-N
XLogP2.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880971
5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid
CID 107881028
2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid
CID 86657096
2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid
CID 87361175
5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880972
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
4-chloro-1-[(3-fluoro-4-iodophenyl)methyl]indazole-7-carboxylic acid
CID 146187831
2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 114012243
1-[(2-chloro-3-fluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 112652512
1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 106264462
5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
CID 107880943
2-fluoro-5-(5-methyl-1-propylpyrazol-4-yl)benzoic acid
CID 66098697

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid (CID 114012248) is 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid is Cc1c(Cl)cnn1Cc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid?
The InChIKey is FTLWEYNHPGEBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c1-7-10(13)5-15-16(7)6-8-2-3-11(14)9(4-8)12(17)18/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid?
5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid has a molecular weight of 268.68 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 114012248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).