3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid

C12H10F2N2O2 — CID 117383204

IUPAC3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CC(F)F)cc2)n[nH]1
InChIInChI=1S/C12H10F2N2O2/c13-11(14)5-7-1-3-8(4-2-7)9-6-10(12(17)18)16-15-9/h1-4,6,11H,5H2,(H,15,16)(H,17,18)
InChIKeyZACYPQQYLLSZHG-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.58
Rot. Bonds4

About 3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid

3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 117383204) has the molecular formula C12H10F2N2O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is 3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID117383204
Molecular FormulaC12H10F2N2O2
Molecular Weight252.22 g/mol
Exact Mass252.07
IUPAC Name3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CC(F)F)cc2)n[nH]1
InChIInChI=1S/C12H10F2N2O2/c13-11(14)5-7-1-3-8(4-2-7)9-6-10(12(17)18)16-15-9/h1-4,6,11H,5H2,(H,15,16)(H,17,18)
InChIKeyZACYPQQYLLSZHG-UHFFFAOYSA-N
XLogP2.58
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid (CID 117383204) is 3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(CC(F)F)cc2)n[nH]1.
What is the InChIKey of 3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is ZACYPQQYLLSZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2/c13-11(14)5-7-1-3-8(4-2-7)9-6-10(12(17)18)16-15-9/h1-4,6,11H,5H2,(H,15,16)(H,17,18).
What are the key properties of 3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117383204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).