4-[1-(difluoromethyl)pyrazol-4-yl]-3-methylbutan-2-one

C9H12F2N2O — CID 178057972

IUPAC4-[1-(difluoromethyl)pyrazol-4-yl]-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1cnn(C(F)F)c1
InChIInChI=1S/C9H12F2N2O/c1-6(7(2)14)3-8-4-12-13(5-8)9(10)11/h4-6,9H,3H2,1-2H3
InChIKeyVLANZSNAABMVOT-UHFFFAOYSA-N
MW202.20 g/mol
LogP2.05
Rot. Bonds4

About 4-[1-(difluoromethyl)pyrazol-4-yl]-3-methylbutan-2-one

4-[1-(difluoromethyl)pyrazol-4-yl]-3-methylbutan-2-one (PubChem CID 178057972) has the molecular formula C9H12F2N2O and a molecular weight of 202.20 g/mol. Its IUPAC name is 4-[1-(difluoromethyl)pyrazol-4-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name4-[1-(difluoromethyl)pyrazol-4-yl]-3-methylbutan-2-one
PubChem CID178057972
Molecular FormulaC9H12F2N2O
Molecular Weight202.20 g/mol
Exact Mass202.09
IUPAC Name4-[1-(difluoromethyl)pyrazol-4-yl]-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1cnn(C(F)F)c1
InChIInChI=1S/C9H12F2N2O/c1-6(7(2)14)3-8-4-12-13(5-8)9(10)11/h4-6,9H,3H2,1-2H3
InChIKeyVLANZSNAABMVOT-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(difluoromethyl)pyrazol-4-yl]-N-methylmethanamine
CID 83814748
3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
CID 19020081
3-methyl-5-(1-methylpyrazol-4-yl)pentan-2-one
CID 103004218
2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanedioic acid
CID 68505530
3-methyl-4-(1,2-oxazol-4-yl)butan-2-one
CID 79429663
(3R)-3-methyl-4-pyridin-4-ylbutan-2-one
CID 130031436
methane;4-(2-methylpropyl)-1-propan-2-ylpyrazole
CID 159150030
4-(bromomethyl)-1-(1-fluoroethyl)pyrazole
CID 149268432
1-[(2R)-3-methylbutan-2-yl]-4-(2-methylpropyl)pyrazole
CID 153444612
2-chloro-1-[1-(difluoromethyl)pyrazol-4-yl]ethanone
CID 122241058
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;hydrochloride
CID 156589324

Frequently Asked Questions

What is the IUPAC name of 4-[1-(difluoromethyl)pyrazol-4-yl]-3-methylbutan-2-one?
The IUPAC name of 4-[1-(difluoromethyl)pyrazol-4-yl]-3-methylbutan-2-one (CID 178057972) is 4-[1-(difluoromethyl)pyrazol-4-yl]-3-methylbutan-2-one.
What is the SMILES notation for 4-[1-(difluoromethyl)pyrazol-4-yl]-3-methylbutan-2-one?
The canonical SMILES for 4-[1-(difluoromethyl)pyrazol-4-yl]-3-methylbutan-2-one is CC(=O)C(C)Cc1cnn(C(F)F)c1.
What is the InChIKey of 4-[1-(difluoromethyl)pyrazol-4-yl]-3-methylbutan-2-one?
The InChIKey is VLANZSNAABMVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O/c1-6(7(2)14)3-8-4-12-13(5-8)9(10)11/h4-6,9H,3H2,1-2H3.
What are the key properties of 4-[1-(difluoromethyl)pyrazol-4-yl]-3-methylbutan-2-one?
4-[1-(difluoromethyl)pyrazol-4-yl]-3-methylbutan-2-one has a molecular weight of 202.20 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(difluoromethyl)pyrazol-4-yl]-3-methylbutan-2-one is sourced from PubChem (CID 178057972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).