4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one

C17H22N2O5S — CID 14801132

IUPAC4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one
SMILESCOCc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C(C)C)c2=O)c1C
InChIInChI=1S/C17H22N2O5S/c1-10(2)19-17(21)13(8-18-19)16(20)12-6-7-15(25(5,22)23)14(9-24-4)11(12)3/h6-8,10,18H,9H2,1-5H3
InChIKeyNWSGCLVVQFYDJZ-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.85
Rot. Bonds6

About 4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one

4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one (PubChem CID 14801132) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one
PubChem CID14801132
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one
SMILESCOCc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C(C)C)c2=O)c1C
InChIInChI=1S/C17H22N2O5S/c1-10(2)19-17(21)13(8-18-19)16(20)12-6-7-15(25(5,22)23)14(9-24-4)11(12)3/h6-8,10,18H,9H2,1-5H3
InChIKeyNWSGCLVVQFYDJZ-UHFFFAOYSA-N
XLogP1.85
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one (CID 14801132) is 4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one is COCc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C(C)C)c2=O)c1C.
What is the InChIKey of 4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is NWSGCLVVQFYDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-10(2)19-17(21)13(8-18-19)16(20)12-6-7-15(25(5,22)23)14(9-24-4)11(12)3/h6-8,10,18H,9H2,1-5H3.
What are the key properties of 4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one?
4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 366.44 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 14801132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).