5-(difluoromethyl)-2-(3,5-dimethylphenyl)-1H-pyrazol-3-one

C12H12F2N2O — CID 66022109

IUPAC5-(difluoromethyl)-2-(3,5-dimethylphenyl)-1H-pyrazol-3-one
SMILESCc1cc(C)cc(-n2[nH]c(C(F)F)cc2=O)c1
InChIInChI=1S/C12H12F2N2O/c1-7-3-8(2)5-9(4-7)16-11(17)6-10(15-16)12(13)14/h3-6,12,15H,1-2H3
InChIKeyOKGATSLLGBGFSG-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.72
Rot. Bonds2

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

5-(difluoromethyl)-2-(3,5-dimethylphenyl)-1H-pyrazol-3-one (PubChem CID 66022109) has the molecular formula C12H12F2N2O and a molecular weight of 238.24 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-(3,5-dimethylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(difluoromethyl)-2-(3,5-dimethylphenyl)-1H-pyrazol-3-one
PubChem CID66022109
Molecular FormulaC12H12F2N2O
Molecular Weight238.24 g/mol
Exact Mass238.09
IUPAC Name5-(difluoromethyl)-2-(3,5-dimethylphenyl)-1H-pyrazol-3-one
SMILESCc1cc(C)cc(-n2[nH]c(C(F)F)cc2=O)c1
InChIInChI=1S/C12H12F2N2O/c1-7-3-8(2)5-9(4-7)16-11(17)6-10(15-16)12(13)14/h3-6,12,15H,1-2H3
InChIKeyOKGATSLLGBGFSG-UHFFFAOYSA-N
XLogP2.72
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-(3,5-dimethylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-(difluoromethyl)-2-(3,5-dimethylphenyl)-1H-pyrazol-3-one (CID 66022109) is 5-(difluoromethyl)-2-(3,5-dimethylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-(difluoromethyl)-2-(3,5-dimethylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-(difluoromethyl)-2-(3,5-dimethylphenyl)-1H-pyrazol-3-one is Cc1cc(C)cc(-n2[nH]c(C(F)F)cc2=O)c1.
What is the InChIKey of 5-(difluoromethyl)-2-(3,5-dimethylphenyl)-1H-pyrazol-3-one?
The InChIKey is OKGATSLLGBGFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O/c1-7-3-8(2)5-9(4-7)16-11(17)6-10(15-16)12(13)14/h3-6,12,15H,1-2H3.
What are the key properties of 5-(difluoromethyl)-2-(3,5-dimethylphenyl)-1H-pyrazol-3-one?
5-(difluoromethyl)-2-(3,5-dimethylphenyl)-1H-pyrazol-3-one has a molecular weight of 238.24 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-(3,5-dimethylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66022109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).