1-[1-(difluoromethyl)pyrazol-3-yl]-2,2-dimethylpropan-1-one

C9H12F2N2O — CID 59542921

IUPAC1-[1-(difluoromethyl)pyrazol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccn(C(F)F)n1
InChIInChI=1S/C9H12F2N2O/c1-9(2,3)7(14)6-4-5-13(12-6)8(10)11/h4-5,8H,1-3H3
InChIKeyCBPMYNMWKDSZIA-UHFFFAOYSA-N
MW202.20 g/mol
LogP2.51
Rot. Bonds2

About 1-[1-(difluoromethyl)pyrazol-3-yl]-2,2-dimethylpropan-1-one

1-[1-(difluoromethyl)pyrazol-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 59542921) has the molecular formula C9H12F2N2O and a molecular weight of 202.20 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)pyrazol-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[1-(difluoromethyl)pyrazol-3-yl]-2,2-dimethylpropan-1-one
PubChem CID59542921
Molecular FormulaC9H12F2N2O
Molecular Weight202.20 g/mol
Exact Mass202.09
IUPAC Name1-[1-(difluoromethyl)pyrazol-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccn(C(F)F)n1
InChIInChI=1S/C9H12F2N2O/c1-9(2,3)7(14)6-4-5-13(12-6)8(10)11/h4-5,8H,1-3H3
InChIKeyCBPMYNMWKDSZIA-UHFFFAOYSA-N
XLogP2.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)pyrazol-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[1-(difluoromethyl)pyrazol-3-yl]-2,2-dimethylpropan-1-one (CID 59542921) is 1-[1-(difluoromethyl)pyrazol-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[1-(difluoromethyl)pyrazol-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[1-(difluoromethyl)pyrazol-3-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1ccn(C(F)F)n1.
What is the InChIKey of 1-[1-(difluoromethyl)pyrazol-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is CBPMYNMWKDSZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O/c1-9(2,3)7(14)6-4-5-13(12-6)8(10)11/h4-5,8H,1-3H3.
What are the key properties of 1-[1-(difluoromethyl)pyrazol-3-yl]-2,2-dimethylpropan-1-one?
1-[1-(difluoromethyl)pyrazol-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 202.20 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)pyrazol-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59542921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).