2-[4-(difluoromethoxy)phenyl]-1,5-dimethylpyrazol-3-one

C12H12F2N2O2 — CID 3046480

IUPAC2-[4-(difluoromethoxy)phenyl]-1,5-dimethylpyrazol-3-one
SMILESCc1cc(=O)n(-c2ccc(OC(F)F)cc2)n1C
InChIInChI=1S/C12H12F2N2O2/c1-8-7-11(17)16(15(8)2)9-3-5-10(6-4-9)18-12(13)14/h3-7,12H,1-2H3
InChIKeyVJHTVAONVMKOEL-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.09
Rot. Bonds3

About 2-[4-(difluoromethoxy)phenyl]-1,5-dimethylpyrazol-3-one

2-[4-(difluoromethoxy)phenyl]-1,5-dimethylpyrazol-3-one (PubChem CID 3046480) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-1,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-1,5-dimethylpyrazol-3-one
PubChem CID3046480
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name2-[4-(difluoromethoxy)phenyl]-1,5-dimethylpyrazol-3-one
SMILESCc1cc(=O)n(-c2ccc(OC(F)F)cc2)n1C
InChIInChI=1S/C12H12F2N2O2/c1-8-7-11(17)16(15(8)2)9-3-5-10(6-4-9)18-12(13)14/h3-7,12H,1-2H3
InChIKeyVJHTVAONVMKOEL-UHFFFAOYSA-N
XLogP2.09
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-Methoxyphenyl)Acetamide
CID 5827
2,2,2-Trifluoro-N-(4-methoxy-phenyl)-acetamide
CID 101284
N-(4-methoxyphenyl)acrylamide
CID 82197
p-Acetanisidide, alpha,alpha,alpha-trifluoro-
CID 74437
N-(4-Ethoxyphenyl)maleimide
CID 29407
methacetin-(methoxy-(13)C)
CID 9793926
p-ANISIDINE, N-METHYL-N-NITROSO-
CID 13657
6-Amino-3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrimidine-2,4-dione
CID 2822766
1-[4-(Difluoromethoxy)phenyl]pyrrole-2,5-dione
CID 886511
2-(4-methoxyphenyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one
CID 3240576
1-(4-Methoxy)phenyl-3-methyl-5-pyrazolone
CID 124732
N-[4-(Chlorodifluoromethoxy)phenyl]acetamide
CID 895496

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-1,5-dimethylpyrazol-3-one?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-1,5-dimethylpyrazol-3-one (CID 3046480) is 2-[4-(difluoromethoxy)phenyl]-1,5-dimethylpyrazol-3-one.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-1,5-dimethylpyrazol-3-one?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-1,5-dimethylpyrazol-3-one is Cc1cc(=O)n(-c2ccc(OC(F)F)cc2)n1C.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-1,5-dimethylpyrazol-3-one?
The InChIKey is VJHTVAONVMKOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-8-7-11(17)16(15(8)2)9-3-5-10(6-4-9)18-12(13)14/h3-7,12H,1-2H3.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-1,5-dimethylpyrazol-3-one?
2-[4-(difluoromethoxy)phenyl]-1,5-dimethylpyrazol-3-one has a molecular weight of 254.24 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-1,5-dimethylpyrazol-3-one is sourced from PubChem (CID 3046480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).