1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid

C12H10F2N2O2 — CID 114930567

IUPAC1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2c(F)cccc2F)cc1C(=O)O
InChIInChI=1S/C12H10F2N2O2/c1-7-8(12(17)18)5-16(15-7)6-9-10(13)3-2-4-11(9)14/h2-5H,6H2,1H3,(H,17,18)
InChIKeyBDCYBBPXZFOPAW-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.22
Rot. Bonds3

About 1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid

1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid (PubChem CID 114930567) has the molecular formula C12H10F2N2O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
PubChem CID114930567
Molecular FormulaC12H10F2N2O2
Molecular Weight252.22 g/mol
Exact Mass252.07
IUPAC Name1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2c(F)cccc2F)cc1C(=O)O
InChIInChI=1S/C12H10F2N2O2/c1-7-8(12(17)18)5-16(15-7)6-9-10(13)3-2-4-11(9)14/h2-5H,6H2,1H3,(H,17,18)
InChIKeyBDCYBBPXZFOPAW-UHFFFAOYSA-N
XLogP2.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63274913
1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114012415
1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 107118637
1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 63276661
3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylic acid
CID 159632492
1-[(2,6-difluorophenyl)methyl]-4-[(E)-2-ethoxyethenyl]pyrazole-3-carboxylic acid
CID 135308991
1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid
CID 122171724
1-but-2-enyl-3-methylpyrazole-4-carboxylic acid
CID 77042473
3-methyl-1-octylpyrazole-4-carboxylic acid
CID 14277915
3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid
CID 106705200
2-ethyl-3-fluorobenzoic acid
CID 52911005
1,3-dimethylpyrazole-4-carboxylic acid;ethane
CID 142969611

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid (CID 114930567) is 1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid is Cc1nn(Cc2c(F)cccc2F)cc1C(=O)O.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
The InChIKey is BDCYBBPXZFOPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2/c1-7-8(12(17)18)5-16(15-7)6-9-10(13)3-2-4-11(9)14/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 114930567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).