2-(2,2-difluoropropyl)-3-oxo-1H-pyrazole-5-carboxylic acid

C7H8F2N2O3 — CID 71102533

IUPAC2-(2,2-difluoropropyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCC(F)(F)Cn1[nH]c(C(=O)O)cc1=O
InChIInChI=1S/C7H8F2N2O3/c1-7(8,9)3-11-5(12)2-4(10-11)6(13)14/h2,10H,3H2,1H3,(H,13,14)
InChIKeyKIRZGZQHRWVJOK-UHFFFAOYSA-N
MW206.15 g/mol
LogP0.53
Rot. Bonds3

About 2-(2,2-difluoropropyl)-3-oxo-1H-pyrazole-5-carboxylic acid

2-(2,2-difluoropropyl)-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 71102533) has the molecular formula C7H8F2N2O3 and a molecular weight of 206.15 g/mol. Its IUPAC name is 2-(2,2-difluoropropyl)-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-difluoropropyl)-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID71102533
Molecular FormulaC7H8F2N2O3
Molecular Weight206.15 g/mol
Exact Mass206.05
IUPAC Name2-(2,2-difluoropropyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCC(F)(F)Cn1[nH]c(C(=O)O)cc1=O
InChIInChI=1S/C7H8F2N2O3/c1-7(8,9)3-11-5(12)2-4(10-11)6(13)14/h2,10H,3H2,1H3,(H,13,14)
InChIKeyKIRZGZQHRWVJOK-UHFFFAOYSA-N
XLogP0.53
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoropropyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-(2,2-difluoropropyl)-3-oxo-1H-pyrazole-5-carboxylic acid (CID 71102533) is 2-(2,2-difluoropropyl)-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,2-difluoropropyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-(2,2-difluoropropyl)-3-oxo-1H-pyrazole-5-carboxylic acid is CC(F)(F)Cn1[nH]c(C(=O)O)cc1=O.
What is the InChIKey of 2-(2,2-difluoropropyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is KIRZGZQHRWVJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O3/c1-7(8,9)3-11-5(12)2-4(10-11)6(13)14/h2,10H,3H2,1H3,(H,13,14).
What are the key properties of 2-(2,2-difluoropropyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
2-(2,2-difluoropropyl)-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 206.15 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropyl)-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 71102533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).