1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid

C12H10ClFN2O2 — CID 114012415

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccc(Cl)c(F)c2)cc1C(=O)O
InChIInChI=1S/C12H10ClFN2O2/c1-7-9(12(17)18)6-16(15-7)5-8-2-3-10(13)11(14)4-8/h2-4,6H,5H2,1H3,(H,17,18)
InChIKeyVFBXYWKWCVYENT-UHFFFAOYSA-N
MW268.68 g/mol
LogP2.73
Rot. Bonds3

About 1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid

1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid (PubChem CID 114012415) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.68 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
PubChem CID114012415
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.68 g/mol
Exact Mass268.04
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccc(Cl)c(F)c2)cc1C(=O)O
InChIInChI=1S/C12H10ClFN2O2/c1-7-9(12(17)18)6-16(15-7)5-8-2-3-10(13)11(14)4-8/h2-4,6H,5H2,1H3,(H,17,18)
InChIKeyVFBXYWKWCVYENT-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

3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63274913
1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114930567
3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid
CID 159632492
4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole
CID 107885716
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone
CID 107886857
1-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 107882518
sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide
CID 157262145
1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 103038432
1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole
CID 107887752
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474417
4-[[[1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 171854591
2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065469

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid (CID 114012415) is 1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid is Cc1nn(Cc2ccc(Cl)c(F)c2)cc1C(=O)O.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
The InChIKey is VFBXYWKWCVYENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c1-7-9(12(17)18)6-16(15-7)5-8-2-3-10(13)11(14)4-8/h2-4,6H,5H2,1H3,(H,17,18).
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic 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 1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 114012415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).