5-(difluoromethyl)-2-(3-methylbutyl)-1H-pyrazol-3-one

C9H14F2N2O — CID 66020267

IUPAC5-(difluoromethyl)-2-(3-methylbutyl)-1H-pyrazol-3-one
SMILESCC(C)CCn1[nH]c(C(F)F)cc1=O
InChIInChI=1S/C9H14F2N2O/c1-6(2)3-4-13-8(14)5-7(12-13)9(10)11/h5-6,9,12H,3-4H2,1-2H3
InChIKeyOHKWYRPTLSTMJS-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.16
Rot. Bonds4

About 5-(difluoromethyl)-2-(3-methylbutyl)-1H-pyrazol-3-one

5-(difluoromethyl)-2-(3-methylbutyl)-1H-pyrazol-3-one (PubChem CID 66020267) has the molecular formula C9H14F2N2O and a molecular weight of 204.22 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-(3-methylbutyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(difluoromethyl)-2-(3-methylbutyl)-1H-pyrazol-3-one
PubChem CID66020267
Molecular FormulaC9H14F2N2O
Molecular Weight204.22 g/mol
Exact Mass204.11
IUPAC Name5-(difluoromethyl)-2-(3-methylbutyl)-1H-pyrazol-3-one
SMILESCC(C)CCn1[nH]c(C(F)F)cc1=O
InChIInChI=1S/C9H14F2N2O/c1-6(2)3-4-13-8(14)5-7(12-13)9(10)11/h5-6,9,12H,3-4H2,1-2H3
InChIKeyOHKWYRPTLSTMJS-UHFFFAOYSA-N
XLogP2.16
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(difluoromethyl)-2-(3-methylbutyl)-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-(3-methylbutyl)-1H-pyrazol-3-one?
The IUPAC name of 5-(difluoromethyl)-2-(3-methylbutyl)-1H-pyrazol-3-one (CID 66020267) is 5-(difluoromethyl)-2-(3-methylbutyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-(difluoromethyl)-2-(3-methylbutyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-(difluoromethyl)-2-(3-methylbutyl)-1H-pyrazol-3-one is CC(C)CCn1[nH]c(C(F)F)cc1=O.
What is the InChIKey of 5-(difluoromethyl)-2-(3-methylbutyl)-1H-pyrazol-3-one?
The InChIKey is OHKWYRPTLSTMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O/c1-6(2)3-4-13-8(14)5-7(12-13)9(10)11/h5-6,9,12H,3-4H2,1-2H3.
What are the key properties of 5-(difluoromethyl)-2-(3-methylbutyl)-1H-pyrazol-3-one?
5-(difluoromethyl)-2-(3-methylbutyl)-1H-pyrazol-3-one has a molecular weight of 204.22 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-(3-methylbutyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66020267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).