2-methyl-4-[4-methylsulfonyl-2-(methylsulfonylmethyl)-3-pyrrol-1-ylbenzoyl]-1H-pyrazol-3-one

C18H19N3O6S2 — CID 58819862

IUPAC2-methyl-4-[4-methylsulfonyl-2-(methylsulfonylmethyl)-3-pyrrol-1-ylbenzoyl]-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-n3cccc3)c2CS(C)(=O)=O)c1=O
InChIInChI=1S/C18H19N3O6S2/c1-20-18(23)13(10-19-20)17(22)12-6-7-15(29(3,26)27)16(21-8-4-5-9-21)14(12)11-28(2,24)25/h4-10,19H,11H2,1-3H3
InChIKeyGVSNNFNHNCHONI-UHFFFAOYSA-N
MW437.50 g/mol
LogP0.68
Rot. Bonds6

About 2-methyl-4-[4-methylsulfonyl-2-(methylsulfonylmethyl)-3-pyrrol-1-ylbenzoyl]-1H-pyrazol-3-one

2-methyl-4-[4-methylsulfonyl-2-(methylsulfonylmethyl)-3-pyrrol-1-ylbenzoyl]-1H-pyrazol-3-one (PubChem CID 58819862) has the molecular formula C18H19N3O6S2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-methyl-4-[4-methylsulfonyl-2-(methylsulfonylmethyl)-3-pyrrol-1-ylbenzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[4-methylsulfonyl-2-(methylsulfonylmethyl)-3-pyrrol-1-ylbenzoyl]-1H-pyrazol-3-one
PubChem CID58819862
Molecular FormulaC18H19N3O6S2
Molecular Weight437.50 g/mol
Exact Mass437.07
IUPAC Name2-methyl-4-[4-methylsulfonyl-2-(methylsulfonylmethyl)-3-pyrrol-1-ylbenzoyl]-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-n3cccc3)c2CS(C)(=O)=O)c1=O
InChIInChI=1S/C18H19N3O6S2/c1-20-18(23)13(10-19-20)17(22)12-6-7-15(29(3,26)27)16(21-8-4-5-9-21)14(12)11-28(2,24)25/h4-10,19H,11H2,1-3H3
InChIKeyGVSNNFNHNCHONI-UHFFFAOYSA-N
XLogP0.68
TPSA128.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-methylsulfonyl-2-(methylsulfonylmethyl)-3-pyrrol-1-ylbenzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[4-methylsulfonyl-2-(methylsulfonylmethyl)-3-pyrrol-1-ylbenzoyl]-1H-pyrazol-3-one (CID 58819862) is 2-methyl-4-[4-methylsulfonyl-2-(methylsulfonylmethyl)-3-pyrrol-1-ylbenzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[4-methylsulfonyl-2-(methylsulfonylmethyl)-3-pyrrol-1-ylbenzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[4-methylsulfonyl-2-(methylsulfonylmethyl)-3-pyrrol-1-ylbenzoyl]-1H-pyrazol-3-one is Cn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-n3cccc3)c2CS(C)(=O)=O)c1=O.
What is the InChIKey of 2-methyl-4-[4-methylsulfonyl-2-(methylsulfonylmethyl)-3-pyrrol-1-ylbenzoyl]-1H-pyrazol-3-one?
The InChIKey is GVSNNFNHNCHONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S2/c1-20-18(23)13(10-19-20)17(22)12-6-7-15(29(3,26)27)16(21-8-4-5-9-21)14(12)11-28(2,24)25/h4-10,19H,11H2,1-3H3.
What are the key properties of 2-methyl-4-[4-methylsulfonyl-2-(methylsulfonylmethyl)-3-pyrrol-1-ylbenzoyl]-1H-pyrazol-3-one?
2-methyl-4-[4-methylsulfonyl-2-(methylsulfonylmethyl)-3-pyrrol-1-ylbenzoyl]-1H-pyrazol-3-one has a molecular weight of 437.50 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-methylsulfonyl-2-(methylsulfonylmethyl)-3-pyrrol-1-ylbenzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 58819862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).