5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid

C12H10F2N2O3 — CID 114797921

IUPAC5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid
SMILESCOc1cccc(-n2ncc(C(=O)O)c2C(F)F)c1
InChIInChI=1S/C12H10F2N2O3/c1-19-8-4-2-3-7(5-8)16-10(11(13)14)9(6-15-16)12(17)18/h2-6,11H,1H3,(H,17,18)
InChIKeyLKFCSCKYFOGUGG-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.52
Rot. Bonds4

About 5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid

5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid (PubChem CID 114797921) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid
PubChem CID114797921
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid
SMILESCOc1cccc(-n2ncc(C(=O)O)c2C(F)F)c1
InChIInChI=1S/C12H10F2N2O3/c1-19-8-4-2-3-7(5-8)16-10(11(13)14)9(6-15-16)12(17)18/h2-6,11H,1H3,(H,17,18)
InChIKeyLKFCSCKYFOGUGG-UHFFFAOYSA-N
XLogP2.52
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(bromomethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole
CID 114799005
4-(chloromethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole
CID 114799000
1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 82361289
4-methoxy-1-(3-methoxyphenyl)pyrazole-5-carboxylic acid
CID 117232958
5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid
CID 97046748
1-(3-methoxyphenyl)-6-methyl-2-oxopyrimidine-5-carboxylic acid
CID 99987427
1-(3-chlorophenyl)-5-methoxypyrazole-4-carboxylic acid
CID 115069036
5-(1-methoxyethyl)-1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 169213392
N-[[5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 114798945
1-(3-chlorophenyl)-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24664619
1-(3-chlorophenyl)-N-(2,4-dimethoxyphenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 52570608
1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652213

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid (CID 114797921) is 5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid is COc1cccc(-n2ncc(C(=O)O)c2C(F)F)c1.
What is the InChIKey of 5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid?
The InChIKey is LKFCSCKYFOGUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c1-19-8-4-2-3-7(5-8)16-10(11(13)14)9(6-15-16)12(17)18/h2-6,11H,1H3,(H,17,18).
What are the key properties of 5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid?
5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid has a molecular weight of 268.22 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 114797921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).