2-[(4-chlorophenyl)methyl]-5-(difluoromethyl)-1H-pyrazol-3-one

C11H9ClF2N2O — CID 66022148

IUPAC2-[(4-chlorophenyl)methyl]-5-(difluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)F)[nH]n1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H9ClF2N2O/c12-8-3-1-7(2-4-8)6-16-10(17)5-9(15-16)11(13)14/h1-5,11,15H,6H2
InChIKeyRRSWFVBJQVFXHH-UHFFFAOYSA-N
MW258.66 g/mol
LogP2.82
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-5-(difluoromethyl)-1H-pyrazol-3-one

2-[(4-chlorophenyl)methyl]-5-(difluoromethyl)-1H-pyrazol-3-one (PubChem CID 66022148) has the molecular formula C11H9ClF2N2O and a molecular weight of 258.66 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-(difluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-(difluoromethyl)-1H-pyrazol-3-one
PubChem CID66022148
Molecular FormulaC11H9ClF2N2O
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name2-[(4-chlorophenyl)methyl]-5-(difluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)F)[nH]n1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H9ClF2N2O/c12-8-3-1-7(2-4-8)6-16-10(17)5-9(15-16)11(13)14/h1-5,11,15H,6H2
InChIKeyRRSWFVBJQVFXHH-UHFFFAOYSA-N
XLogP2.82
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4-chlorophenyl)methyl]-5-(difluoromethyl)-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 2-[(4-chlorophenyl)methyl]-5-(difluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-(difluoromethyl)-1H-pyrazol-3-one (CID 66022148) is 2-[(4-chlorophenyl)methyl]-5-(difluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-(difluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-(difluoromethyl)-1H-pyrazol-3-one is O=c1cc(C(F)F)[nH]n1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-(difluoromethyl)-1H-pyrazol-3-one?
The InChIKey is RRSWFVBJQVFXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N2O/c12-8-3-1-7(2-4-8)6-16-10(17)5-9(15-16)11(13)14/h1-5,11,15H,6H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-(difluoromethyl)-1H-pyrazol-3-one?
2-[(4-chlorophenyl)methyl]-5-(difluoromethyl)-1H-pyrazol-3-one has a molecular weight of 258.66 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-(difluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66022148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).