2,5-dimethyl-4-(2-methylsulfonylbenzoyl)-1H-pyrazol-3-one

C13H14N2O4S — CID 13020322

IUPAC2,5-dimethyl-4-(2-methylsulfonylbenzoyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H14N2O4S/c1-8-11(13(17)15(2)14-8)12(16)9-6-4-5-7-10(9)20(3,18)19/h4-7,14H,1-3H3
InChIKeyMOFQVAKXXDEIJP-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.66
Rot. Bonds3

About 2,5-dimethyl-4-(2-methylsulfonylbenzoyl)-1H-pyrazol-3-one

2,5-dimethyl-4-(2-methylsulfonylbenzoyl)-1H-pyrazol-3-one (PubChem CID 13020322) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2,5-dimethyl-4-(2-methylsulfonylbenzoyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-(2-methylsulfonylbenzoyl)-1H-pyrazol-3-one
PubChem CID13020322
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2,5-dimethyl-4-(2-methylsulfonylbenzoyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H14N2O4S/c1-8-11(13(17)15(2)14-8)12(16)9-6-4-5-7-10(9)20(3,18)19/h4-7,14H,1-3H3
InChIKeyMOFQVAKXXDEIJP-UHFFFAOYSA-N
XLogP0.66
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(2-methylsulfonylbenzoyl)-1H-pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-(2-methylsulfonylbenzoyl)-1H-pyrazol-3-one (CID 13020322) is 2,5-dimethyl-4-(2-methylsulfonylbenzoyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-(2-methylsulfonylbenzoyl)-1H-pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-(2-methylsulfonylbenzoyl)-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1C(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of 2,5-dimethyl-4-(2-methylsulfonylbenzoyl)-1H-pyrazol-3-one?
The InChIKey is MOFQVAKXXDEIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-8-11(13(17)15(2)14-8)12(16)9-6-4-5-7-10(9)20(3,18)19/h4-7,14H,1-3H3.
What are the key properties of 2,5-dimethyl-4-(2-methylsulfonylbenzoyl)-1H-pyrazol-3-one?
2,5-dimethyl-4-(2-methylsulfonylbenzoyl)-1H-pyrazol-3-one has a molecular weight of 294.33 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(2-methylsulfonylbenzoyl)-1H-pyrazol-3-one is sourced from PubChem (CID 13020322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).