1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid

C13H12F2N2O3 — CID 163209351

IUPAC1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(OC(F)F)cc2)c(C)c1C(=O)O
InChIInChI=1S/C13H12F2N2O3/c1-7-11(12(18)19)8(2)17(16-7)9-3-5-10(6-4-9)20-13(14)15/h3-6,13H,1-2H3,(H,18,19)
InChIKeyGOPZYQITFKOQOK-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.79
Rot. Bonds4

About 1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid

1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 163209351) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID163209351
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(OC(F)F)cc2)c(C)c1C(=O)O
InChIInChI=1S/C13H12F2N2O3/c1-7-11(12(18)19)8(2)17(16-7)9-3-5-10(6-4-9)20-13(14)15/h3-6,13H,1-2H3,(H,18,19)
InChIKeyGOPZYQITFKOQOK-UHFFFAOYSA-N
XLogP2.79
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopentyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid
CID 155311271
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55385283
(2R)-2-[4-(4-acetyl-3,5-dimethylpyrazol-1-yl)phenoxy]propanamide
CID 95147907
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
CID 27191814
(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19331682
7-(difluoromethoxy)-2,5-dimethyl-4,5-dihydropyrazolo[1,5-a]quinoline-3-carboxylic acid
CID 155311225
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55756579
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7234311
2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134124119
1-(4-methoxyphenyl)-5-methyl-3-pyridin-4-ylpyrazole-4-carboxylic acid
CID 3608503
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 43328693
1-(2,5-dimethoxyphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 39375252

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid (CID 163209351) is 1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid is Cc1nn(-c2ccc(OC(F)F)cc2)c(C)c1C(=O)O.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is GOPZYQITFKOQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-7-11(12(18)19)8(2)17(16-7)9-3-5-10(6-4-9)20-13(14)15/h3-6,13H,1-2H3,(H,18,19).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid?
1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 282.25 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 163209351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).