1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone

C7H8F2N2O — CID 59942311

IUPAC1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone
SMILESCC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C7H8F2N2O/c1-4(12)5-3-11(2)10-6(5)7(8)9/h3,7H,1-2H3
InChIKeyBEZVCXLDJHKSQE-UHFFFAOYSA-N
MW174.15 g/mol
LogP1.56
Rot. Bonds2

About 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone

1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone (PubChem CID 59942311) has the molecular formula C7H8F2N2O and a molecular weight of 174.15 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone
PubChem CID59942311
Molecular FormulaC7H8F2N2O
Molecular Weight174.15 g/mol
Exact Mass174.06
IUPAC Name1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone
SMILESCC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C7H8F2N2O/c1-4(12)5-3-11(2)10-6(5)7(8)9/h3,7H,1-2H3
InChIKeyBEZVCXLDJHKSQE-UHFFFAOYSA-N
XLogP1.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 22374064
3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 46928351
1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-one
CID 843977
1,3-dimethyl-1H-pyrazole-4-carbaldehyde
CID 847285
1-(1,5-Dimethyl-1H-pyrazol-4-yl)ethanone
CID 7019427
1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 665356
1-(1,3-Dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluoro-1,3-butanedione
CID 11345326
3-(Difluoromethyl)-1-methyl-1 H-pyrazole-4-carbonyl chloride
CID 15340110
1-(1,5-dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
CID 17024719
1-(1,5-dimethyl-1H-pyrazol-4-yl)-4,4-difluorobutane-1,3-dione
CID 17024805
1-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)ethan-1-one
CID 10877965
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole-4-carbaldehyde
CID 19622851

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone (CID 59942311) is 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone is CC(=O)c1cn(C)nc1C(F)F.
What is the InChIKey of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone?
The InChIKey is BEZVCXLDJHKSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O/c1-4(12)5-3-11(2)10-6(5)7(8)9/h3,7H,1-2H3.
What are the key properties of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone?
1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone has a molecular weight of 174.15 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone is sourced from PubChem (CID 59942311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).