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

C9H12F2N2O — CID 134205474

IUPAC1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butan-1-one
SMILESCCCC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C9H12F2N2O/c1-3-4-7(14)6-5-13(2)12-8(6)9(10)11/h5,9H,3-4H2,1-2H3
InChIKeyJQIPVFQUJWQWLP-UHFFFAOYSA-N
MW202.20 g/mol
LogP2.34
Rot. Bonds4

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

1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butan-1-one (PubChem CID 134205474) has the molecular formula C9H12F2N2O and a molecular weight of 202.20 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butan-1-one
PubChem CID134205474
Molecular FormulaC9H12F2N2O
Molecular Weight202.20 g/mol
Exact Mass202.09
IUPAC Name1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butan-1-one
SMILESCCCC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C9H12F2N2O/c1-3-4-7(14)6-5-13(2)12-8(6)9(10)11/h5,9H,3-4H2,1-2H3
InChIKeyJQIPVFQUJWQWLP-UHFFFAOYSA-N
XLogP2.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butan-1-one?
The IUPAC name of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butan-1-one (CID 134205474) is 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butan-1-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butan-1-one?
The canonical SMILES for 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butan-1-one is CCCC(=O)c1cn(C)nc1C(F)F.
What is the InChIKey of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butan-1-one?
The InChIKey is JQIPVFQUJWQWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O/c1-3-4-7(14)6-5-13(2)12-8(6)9(10)11/h5,9H,3-4H2,1-2H3.
What are the key properties of 1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butan-1-one?
1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]butan-1-one has a molecular weight of 202.20 g/mol, XLogP of 2.34, 4 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]butan-1-one is sourced from PubChem (CID 134205474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).