1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propan-1-one

C8H10F2N2O — CID 134205479

IUPAC1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C8H10F2N2O/c1-3-6(13)5-4-12(2)11-7(5)8(9)10/h4,8H,3H2,1-2H3
InChIKeyFGDGBQTVQJURNQ-UHFFFAOYSA-N
MW188.18 g/mol
LogP1.95
Rot. Bonds3

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

1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propan-1-one (PubChem CID 134205479) has the molecular formula C8H10F2N2O and a molecular weight of 188.18 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propan-1-one
PubChem CID134205479
Molecular FormulaC8H10F2N2O
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C8H10F2N2O/c1-3-6(13)5-4-12(2)11-7(5)8(9)10/h4,8H,3H2,1-2H3
InChIKeyFGDGBQTVQJURNQ-UHFFFAOYSA-N
XLogP1.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 2765796
1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-one
CID 843977
1-(1,5-Dimethyl-1H-pyrazol-4-yl)ethanone
CID 7019427
1-(1,3-Dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluoro-1,3-butanedione
CID 11345326
1,3-bis(1,3-dimethyl-1H-pyrazol-4-yl)propane-1,3-dione
CID 19588111
1-(4,5,6,7-Tetrahydropyrazolo[1,5-a]pyridin-3-yl)ethanone
CID 14435009
1-[1-(4-Aminocyclohexyl)-5-methylpyrazol-4-yl]butan-1-one
CID 90105500
1-[1-(1-Amino-piperidin-4-yl)-5-methyl-1H-pyrazol-4-yl]butan-1-one
CID 90105536
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-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-one
CID 19371779

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propan-1-one (CID 134205479) is 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propan-1-one is CCC(=O)c1cn(C)nc1C(F)F.
What is the InChIKey of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propan-1-one?
The InChIKey is FGDGBQTVQJURNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O/c1-3-6(13)5-4-12(2)11-7(5)8(9)10/h4,8H,3H2,1-2H3.
What are the key properties of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propan-1-one?
1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]propan-1-one has a molecular weight of 188.18 g/mol, XLogP of 1.95, 3 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]propan-1-one is sourced from PubChem (CID 134205479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).