3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid

C13H12F2N2O2 — CID 117419269

IUPAC3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCC(C)c1ccc(F)c(-c2cc(C(=O)O)[nH]n2)c1F
InChIInChI=1S/C13H12F2N2O2/c1-6(2)7-3-4-8(14)11(12(7)15)9-5-10(13(18)19)17-16-9/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyNKQRODBCFVMJMZ-UHFFFAOYSA-N
MW266.25 g/mol
LogP3.18
Rot. Bonds3

About 3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid

3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117419269) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117419269
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCC(C)c1ccc(F)c(-c2cc(C(=O)O)[nH]n2)c1F
InChIInChI=1S/C13H12F2N2O2/c1-6(2)7-3-4-8(14)11(12(7)15)9-5-10(13(18)19)17-16-9/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKeyNKQRODBCFVMJMZ-UHFFFAOYSA-N
XLogP3.18
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(dimethylamino)-3,6-difluorophenyl]-1H-pyrazole-5-carboxylic acid
CID 115111350
3-(4-chloro-2,6-difluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117400123
3-(3-fluoro-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378395
3-(3-chloro-2,4,6-trifluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117443210
3-(3-chloro-6-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117429469
3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117439401
3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419215
3-(3-phenyl-4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117491617
3-(2-fluoro-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83395825
3-(7-fluoro-1,2-dimethylindol-3-yl)-1H-pyrazole-5-carboxylic acid
CID 115108534
3-(2-fluoro-6-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117439962
2,6-difluoro-3-propan-2-ylbenzoic acid
CID 20820281

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117419269) is 3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid is CC(C)c1ccc(F)c(-c2cc(C(=O)O)[nH]n2)c1F.
What is the InChIKey of 3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is NKQRODBCFVMJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-6(2)7-3-4-8(14)11(12(7)15)9-5-10(13(18)19)17-16-9/h3-6H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-3-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117419269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).