3-(difluoromethyl)pyrazole-1-carboxylic acid

C5H4F2N2O2 — CID 89497762

IUPAC3-(difluoromethyl)pyrazole-1-carboxylic acid
SMILESO=C(O)n1ccc(C(F)F)n1
InChIInChI=1S/C5H4F2N2O2/c6-4(7)3-1-2-9(8-3)5(10)11/h1-2,4H,(H,10,11)
InChIKeyOEQUOTOFOIHICY-UHFFFAOYSA-N
MW162.10 g/mol
LogP1.35
Rot. Bonds1

About 3-(difluoromethyl)pyrazole-1-carboxylic acid

3-(difluoromethyl)pyrazole-1-carboxylic acid (PubChem CID 89497762) has the molecular formula C5H4F2N2O2 and a molecular weight of 162.10 g/mol. Its IUPAC name is 3-(difluoromethyl)pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethyl)pyrazole-1-carboxylic acid
PubChem CID89497762
Molecular FormulaC5H4F2N2O2
Molecular Weight162.10 g/mol
Exact Mass162.02
IUPAC Name3-(difluoromethyl)pyrazole-1-carboxylic acid
SMILESO=C(O)n1ccc(C(F)F)n1
InChIInChI=1S/C5H4F2N2O2/c6-4(7)3-1-2-9(8-3)5(10)11/h1-2,4H,(H,10,11)
InChIKeyOEQUOTOFOIHICY-UHFFFAOYSA-N
XLogP1.35
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.10
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)pyrazole-1-carboxylic acid?
The IUPAC name of 3-(difluoromethyl)pyrazole-1-carboxylic acid (CID 89497762) is 3-(difluoromethyl)pyrazole-1-carboxylic acid.
What is the SMILES notation for 3-(difluoromethyl)pyrazole-1-carboxylic acid?
The canonical SMILES for 3-(difluoromethyl)pyrazole-1-carboxylic acid is O=C(O)n1ccc(C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)pyrazole-1-carboxylic acid?
The InChIKey is OEQUOTOFOIHICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2O2/c6-4(7)3-1-2-9(8-3)5(10)11/h1-2,4H,(H,10,11).
What are the key properties of 3-(difluoromethyl)pyrazole-1-carboxylic acid?
3-(difluoromethyl)pyrazole-1-carboxylic acid has a molecular weight of 162.10 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)pyrazole-1-carboxylic acid is sourced from PubChem (CID 89497762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).