2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid

C7H8F2N2O2 — CID 59398486

IUPAC2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)n(CC(F)F)n1
InChIInChI=1S/C7H8F2N2O2/c1-4-2-5(7(12)13)11(10-4)3-6(8)9/h2,6H,3H2,1H3,(H,12,13)
InChIKeyARRNSBAFVNFHST-UHFFFAOYSA-N
MW190.15 g/mol
LogP1.15
Rot. Bonds3

About 2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid

2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid (PubChem CID 59398486) has the molecular formula C7H8F2N2O2 and a molecular weight of 190.15 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid
PubChem CID59398486
Molecular FormulaC7H8F2N2O2
Molecular Weight190.15 g/mol
Exact Mass190.06
IUPAC Name2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)n(CC(F)F)n1
InChIInChI=1S/C7H8F2N2O2/c1-4-2-5(7(12)13)11(10-4)3-6(8)9/h2,6H,3H2,1H3,(H,12,13)
InChIKeyARRNSBAFVNFHST-UHFFFAOYSA-N
XLogP1.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 19622818
2-butyl-5-methylpyrazole-3-carboxylic acid
CID 68714400
5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid
CID 82280773
2-(cyclopropylmethyl)-5-methylpyrazole-3-carboxylic acid
CID 124926405
3-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
CID 154882182
1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 19622826
5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid
CID 82293348
5-methyl-2-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid
CID 83534624
2-(furan-2-ylmethyl)-5-methylpyrazole-3-carboxylic acid
CID 82376236
aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 127002241
2-[(3-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82297625
ethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate
CID 130229665

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid (CID 59398486) is 2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)n(CC(F)F)n1.
What is the InChIKey of 2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid?
The InChIKey is ARRNSBAFVNFHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O2/c1-4-2-5(7(12)13)11(10-4)3-6(8)9/h2,6H,3H2,1H3,(H,12,13).
What are the key properties of 2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid?
2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid has a molecular weight of 190.15 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 59398486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).