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

C15H18N2O4S — CID 14254469

IUPAC4-(2-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
SMILESCc1cc(S(C)(=O)=O)ccc1C(=O)c1c[nH]n(C(C)C)c1=O
InChIInChI=1S/C15H18N2O4S/c1-9(2)17-15(19)13(8-16-17)14(18)12-6-5-11(7-10(12)3)22(4,20)21/h5-9,16H,1-4H3
InChIKeyKSLZTIKQHGOXOV-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.70
Rot. Bonds4

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

4-(2-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one (PubChem CID 14254469) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 4-(2-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
PubChem CID14254469
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name4-(2-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
SMILESCc1cc(S(C)(=O)=O)ccc1C(=O)c1c[nH]n(C(C)C)c1=O
InChIInChI=1S/C15H18N2O4S/c1-9(2)17-15(19)13(8-16-17)14(18)12-6-5-11(7-10(12)3)22(4,20)21/h5-9,16H,1-4H3
InChIKeyKSLZTIKQHGOXOV-UHFFFAOYSA-N
XLogP1.70
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one (CID 14254469) is 4-(2-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one is Cc1cc(S(C)(=O)=O)ccc1C(=O)c1c[nH]n(C(C)C)c1=O.
What is the InChIKey of 4-(2-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is KSLZTIKQHGOXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-9(2)17-15(19)13(8-16-17)14(18)12-6-5-11(7-10(12)3)22(4,20)21/h5-9,16H,1-4H3.
What are the key properties of 4-(2-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one?
4-(2-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 322.39 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 14254469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).