1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid

C8H10F2N2O2 — CID 19622826

IUPAC1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(CC(F)F)c(C)c1C(=O)O
InChIInChI=1S/C8H10F2N2O2/c1-4-7(8(13)14)5(2)12(11-4)3-6(9)10/h6H,3H2,1-2H3,(H,13,14)
InChIKeyIYHBREVOPWDTBF-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.46
Rot. Bonds3

About 1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid

1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 19622826) has the molecular formula C8H10F2N2O2 and a molecular weight of 204.18 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID19622826
Molecular FormulaC8H10F2N2O2
Molecular Weight204.18 g/mol
Exact Mass204.07
IUPAC Name1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(CC(F)F)c(C)c1C(=O)O
InChIInChI=1S/C8H10F2N2O2/c1-4-7(8(13)14)5(2)12(11-4)3-6(9)10/h6H,3H2,1-2H3,(H,13,14)
InChIKeyIYHBREVOPWDTBF-UHFFFAOYSA-N
XLogP1.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid
CID 66045019
3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid
CID 43565541
3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazole-4-carboxylic acid
CID 43565544
N-(4,4-difluorocyclohexyl)-1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxamide
CID 175864516
1-ethyl-5-fluoro-3-methylpyrazole-4-carboxylic acid
CID 119053480
1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565542
3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-4-carboxylic acid
CID 64771130
3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid
CID 106716858
1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 43807968
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
ethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 155103483
3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazole-4-carboxylic acid
CID 106453864

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid (CID 19622826) is 1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid is Cc1nn(CC(F)F)c(C)c1C(=O)O.
What is the InChIKey of 1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is IYHBREVOPWDTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O2/c1-4-7(8(13)14)5(2)12(11-4)3-6(9)10/h6H,3H2,1-2H3,(H,13,14).
What are the key properties of 1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid?
1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 204.18 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 19622826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).