3-(2,5-difluorophenyl)-1-propan-2-ylpyrazole-4-carboxylic acid

C13H12F2N2O2 — CID 61264329

IUPAC3-(2,5-difluorophenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(-c2cc(F)ccc2F)n1
InChIInChI=1S/C13H12F2N2O2/c1-7(2)17-6-10(13(18)19)12(16-17)9-5-8(14)3-4-11(9)15/h3-7H,1-2H3,(H,18,19)
InChIKeyXTQVWYKNOJUPAE-UHFFFAOYSA-N
MW266.25 g/mol
LogP3.11
Rot. Bonds3

About 3-(2,5-difluorophenyl)-1-propan-2-ylpyrazole-4-carboxylic acid

3-(2,5-difluorophenyl)-1-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 61264329) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-1-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID61264329
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-(2,5-difluorophenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(-c2cc(F)ccc2F)n1
InChIInChI=1S/C13H12F2N2O2/c1-7(2)17-6-10(13(18)19)12(16-17)9-5-8(14)3-4-11(9)15/h3-7H,1-2H3,(H,18,19)
InChIKeyXTQVWYKNOJUPAE-UHFFFAOYSA-N
XLogP3.11
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid
CID 43141357
3-(4-fluoro-3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 116864179
6-(4-fluorophenyl)-5-oxo-2-propan-2-ylpyridazine-4-carboxylic acid
CID 146405807
1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carboxylic acid
CID 61265090
3-(3-methylphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 61308187
3-(2,4-dimethoxyphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 61264514
1-propan-2-yl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 61264904
4-fluoro-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)benzoic acid
CID 114020663
1-butan-2-yl-3-(2,5-dichlorophenyl)pyrazole-4-carboxylic acid
CID 61271481
3-acetyl-1-propan-2-ylpyrazole-4-carboxylic acid
CID 82399774
3-(2,5-difluorophenyl)-1-phenylpyrazole-5-carboxylic acid
CID 82370998
6-(2,5-difluorophenyl)-2-(methylamino)pyridine-3-carboxylic acid
CID 82122308

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-1-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(2,5-difluorophenyl)-1-propan-2-ylpyrazole-4-carboxylic acid (CID 61264329) is 3-(2,5-difluorophenyl)-1-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(2,5-difluorophenyl)-1-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(2,5-difluorophenyl)-1-propan-2-ylpyrazole-4-carboxylic acid is CC(C)n1cc(C(=O)O)c(-c2cc(F)ccc2F)n1.
What is the InChIKey of 3-(2,5-difluorophenyl)-1-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is XTQVWYKNOJUPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-7(2)17-6-10(13(18)19)12(16-17)9-5-8(14)3-4-11(9)15/h3-7H,1-2H3,(H,18,19).
What are the key properties of 3-(2,5-difluorophenyl)-1-propan-2-ylpyrazole-4-carboxylic acid?
3-(2,5-difluorophenyl)-1-propan-2-ylpyrazole-4-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-1-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 61264329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).