5-(1,1-difluoroethyl)-1H-pyrazole-4-carboxylic acid

C6H6F2N2O2 — CID 142248553

IUPAC5-(1,1-difluoroethyl)-1H-pyrazole-4-carboxylic acid
SMILESCC(F)(F)c1[nH]ncc1C(=O)O
InChIInChI=1S/C6H6F2N2O2/c1-6(7,8)4-3(5(11)12)2-9-10-4/h2H,1H3,(H,9,10)(H,11,12)
InChIKeyOAQKJTILFXZQBW-UHFFFAOYSA-N
MW176.12 g/mol
LogP1.22
Rot. Bonds2

About 5-(1,1-difluoroethyl)-1H-pyrazole-4-carboxylic acid

5-(1,1-difluoroethyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 142248553) has the molecular formula C6H6F2N2O2 and a molecular weight of 176.12 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-1H-pyrazole-4-carboxylic acid
PubChem CID142248553
Molecular FormulaC6H6F2N2O2
Molecular Weight176.12 g/mol
Exact Mass176.04
IUPAC Name5-(1,1-difluoroethyl)-1H-pyrazole-4-carboxylic acid
SMILESCC(F)(F)c1[nH]ncc1C(=O)O
InChIInChI=1S/C6H6F2N2O2/c1-6(7,8)4-3(5(11)12)2-9-10-4/h2H,1H3,(H,9,10)(H,11,12)
InChIKeyOAQKJTILFXZQBW-UHFFFAOYSA-N
XLogP1.22
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(1,1-difluoroethyl)-1H-pyrazole-4-carboxylic acid (CID 142248553) is 5-(1,1-difluoroethyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(1,1-difluoroethyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(1,1-difluoroethyl)-1H-pyrazole-4-carboxylic acid is CC(F)(F)c1[nH]ncc1C(=O)O.
What is the InChIKey of 5-(1,1-difluoroethyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is OAQKJTILFXZQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O2/c1-6(7,8)4-3(5(11)12)2-9-10-4/h2H,1H3,(H,9,10)(H,11,12).
What are the key properties of 5-(1,1-difluoroethyl)-1H-pyrazole-4-carboxylic acid?
5-(1,1-difluoroethyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 176.12 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 142248553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).