4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

C14H14F2N2O5S — CID 67004255

IUPAC4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1OC(F)F
InChIInChI=1S/C14H14F2N2O5S/c1-7-8(11(19)9-6-17-18(2)13(9)20)4-5-10(24(3,21)22)12(7)23-14(15)16/h4-6,14,17H,1-3H3
InChIKeyXSRMECDCDKSEHI-UHFFFAOYSA-N
MW360.34 g/mol
LogP1.26
Rot. Bonds5

About 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 67004255) has the molecular formula C14H14F2N2O5S and a molecular weight of 360.34 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID67004255
Molecular FormulaC14H14F2N2O5S
Molecular Weight360.34 g/mol
Exact Mass360.06
IUPAC Name4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1OC(F)F
InChIInChI=1S/C14H14F2N2O5S/c1-7-8(11(19)9-6-17-18(2)13(9)20)4-5-10(24(3,21)22)12(7)23-14(15)16/h4-6,14,17H,1-3H3
InChIKeyXSRMECDCDKSEHI-UHFFFAOYSA-N
XLogP1.26
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-4-[2-methyl-4-methylsulfonyl-3-[4-(trifluoromethoxy)phenyl]benzoyl]-1H-pyrazol-3-one
CID 21183192
2-ethyl-4-[3-(2-fluoro-4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 21183203
2-ethyl-4-[2-methoxy-3-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 49855327
2-methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
CID 58764941
2-ethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethoxy)benzoyl]-1H-pyrazol-3-one
CID 58764993
(1-Ethyl-5-hydroxypyrazol-4-yl)[4-mesyl-3-(2-methoxyethoxy)-2-methylphenyl]mthanone
CID 66883654
(5-hydroxy-1-methyl-1H-pyrazol-4-yl)[2-methoxy-3-(methylsulfinyl)-4-(trifluoromethyl)phenyl]methanone
CID 67980278
4-[3-(Difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 69260403
(5-Hydroxy-1H-pyrazol-4-yl)[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)phenyl]methanone
CID 152562688
(1-Ethyl-5-hydroxy-1H-pyrazol-4-yl)[3-(2-hydroxyethoxy)-2-methyl-4-(methylsulfonyl)phenyl]methanone
CID 177839940
2-ethyl-4-(8-methyl-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiine-7-carbonyl)-1H-pyrazol-3-one
CID 11782644
2-methyl-4-[2-methyl-4-methylsulfonyl-3-(oxetan-3-yloxy)benzoyl]-1H-pyrazol-3-one
CID 15477374

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (CID 67004255) is 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1OC(F)F.
What is the InChIKey of 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is XSRMECDCDKSEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O5S/c1-7-8(11(19)9-6-17-18(2)13(9)20)4-5-10(24(3,21)22)12(7)23-14(15)16/h4-6,14,17H,1-3H3.
What are the key properties of 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 360.34 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 67004255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).