2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazol-3-yl)benzoyl]-1H-pyrazol-3-one

C16H15N3O5S — CID 156789502

IUPAC2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazol-3-yl)benzoyl]-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1-c1ccon1
InChIInChI=1S/C16H15N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-8,17H,1-3H3
InChIKeyWAMWCCXAVFWYEA-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.31
Rot. Bonds4

About 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazol-3-yl)benzoyl]-1H-pyrazol-3-one

2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazol-3-yl)benzoyl]-1H-pyrazol-3-one (PubChem CID 156789502) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazol-3-yl)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazol-3-yl)benzoyl]-1H-pyrazol-3-one
PubChem CID156789502
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazol-3-yl)benzoyl]-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1-c1ccon1
InChIInChI=1S/C16H15N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-8,17H,1-3H3
InChIKeyWAMWCCXAVFWYEA-UHFFFAOYSA-N
XLogP1.31
TPSA115.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazol-3-yl)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazol-3-yl)benzoyl]-1H-pyrazol-3-one (CID 156789502) is 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazol-3-yl)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazol-3-yl)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazol-3-yl)benzoyl]-1H-pyrazol-3-one is Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1-c1ccon1.
What is the InChIKey of 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazol-3-yl)benzoyl]-1H-pyrazol-3-one?
The InChIKey is WAMWCCXAVFWYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-8,17H,1-3H3.
What are the key properties of 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazol-3-yl)benzoyl]-1H-pyrazol-3-one?
2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazol-3-yl)benzoyl]-1H-pyrazol-3-one has a molecular weight of 361.38 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazol-3-yl)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 156789502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).