4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methyl-1,2-dihydropyrazol-3-one

C14H14F2N2O5S — CID 69260403

IUPAC4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(OC(F)F)c1C
InChIInChI=1S/C14H14F2N2O5S/c1-6-8(11(19)10-7(2)17-18-13(10)20)4-5-9(24(3,21)22)12(6)23-14(15)16/h4-5,14H,1-3H3,(H2,17,18,20)
InChIKeyYIFHTETZXXZXTI-UHFFFAOYSA-N
MW360.34 g/mol
LogP1.56
Rot. Bonds5

About 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 69260403) 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]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID69260403
Molecular FormulaC14H14F2N2O5S
Molecular Weight360.34 g/mol
Exact Mass360.06
IUPAC Name4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(OC(F)F)c1C
InChIInChI=1S/C14H14F2N2O5S/c1-6-8(11(19)10-7(2)17-18-13(10)20)4-5-9(24(3,21)22)12(6)23-14(15)16/h4-5,14H,1-3H3,(H2,17,18,20)
InChIKeyYIFHTETZXXZXTI-UHFFFAOYSA-N
XLogP1.56
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 69260403) is 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(OC(F)F)c1C.
What is the InChIKey of 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is YIFHTETZXXZXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O5S/c1-6-8(11(19)10-7(2)17-18-13(10)20)4-5-9(24(3,21)22)12(6)23-14(15)16/h4-5,14H,1-3H3,(H2,17,18,20).
What are the key properties of 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 360.34 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 69260403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).