5-(difluoromethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one

C9H12F2N2O2 — CID 99110853

IUPAC5-(difluoromethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)F)[nH]n1C1CCOCC1
InChIInChI=1S/C9H12F2N2O2/c10-9(11)7-5-8(14)13(12-7)6-1-3-15-4-2-6/h5-6,9,12H,1-4H2
InChIKeyXCWHVSTXHFNPQS-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.47
Rot. Bonds2

About 5-(difluoromethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one

5-(difluoromethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one (PubChem CID 99110853) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(difluoromethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one
PubChem CID99110853
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Name5-(difluoromethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)F)[nH]n1C1CCOCC1
InChIInChI=1S/C9H12F2N2O2/c10-9(11)7-5-8(14)13(12-7)6-1-3-15-4-2-6/h5-6,9,12H,1-4H2
InChIKeyXCWHVSTXHFNPQS-UHFFFAOYSA-N
XLogP1.47
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(difluoromethyl)-2-(oxan-4-yl)-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-(oxan-4-yl)-1H-pyrazol-3-one?
The IUPAC name of 5-(difluoromethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one (CID 99110853) is 5-(difluoromethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-(difluoromethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one?
The canonical SMILES for 5-(difluoromethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one is O=c1cc(C(F)F)[nH]n1C1CCOCC1.
What is the InChIKey of 5-(difluoromethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one?
The InChIKey is XCWHVSTXHFNPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c10-9(11)7-5-8(14)13(12-7)6-1-3-15-4-2-6/h5-6,9,12H,1-4H2.
What are the key properties of 5-(difluoromethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one?
5-(difluoromethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one has a molecular weight of 218.20 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-(oxan-4-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 99110853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).