1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid

C11H8F2N2O2 — CID 55045761

IUPAC1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(F)cc2F)c1
InChIInChI=1S/C11H8F2N2O2/c12-9-2-1-7(10(13)3-9)5-15-6-8(4-14-15)11(16)17/h1-4,6H,5H2,(H,16,17)
InChIKeyLYPQAEMRHGOHRS-UHFFFAOYSA-N
MW238.19 g/mol
LogP1.91
Rot. Bonds3

About 1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid

1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid (PubChem CID 55045761) has the molecular formula C11H8F2N2O2 and a molecular weight of 238.19 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid
PubChem CID55045761
Molecular FormulaC11H8F2N2O2
Molecular Weight238.19 g/mol
Exact Mass238.06
IUPAC Name1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccc(F)cc2F)c1
InChIInChI=1S/C11H8F2N2O2/c12-9-2-1-7(10(13)3-9)5-15-6-8(4-14-15)11(16)17/h1-4,6H,5H2,(H,16,17)
InChIKeyLYPQAEMRHGOHRS-UHFFFAOYSA-N
XLogP1.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63753876
1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 43565358
1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole
CID 75357814
1-[(2,4-difluorophenyl)methyl]-N-methylpyrazol-4-amine
CID 175351355
5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
CID 55172128
1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 103049873
1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502809
1-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 55110682
4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzoic acid
CID 163359312
1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid
CID 65477016
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
CID 104651148

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid (CID 55045761) is 1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2ccc(F)cc2F)c1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is LYPQAEMRHGOHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O2/c12-9-2-1-7(10(13)3-9)5-15-6-8(4-14-15)11(16)17/h1-4,6H,5H2,(H,16,17).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid?
1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid has a molecular weight of 238.19 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 55045761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).