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

C15H17ClN2O4S — CID 14156109

IUPAC4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
SMILESCc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C(C)C)c2=O)c1Cl
InChIInChI=1S/C15H17ClN2O4S/c1-8(2)18-15(20)11(7-17-18)14(19)10-5-6-12(23(4,21)22)9(3)13(10)16/h5-8,17H,1-4H3
InChIKeyJCUFHMCKOMDFIZ-UHFFFAOYSA-N
MW356.83 g/mol
LogP2.35
Rot. Bonds4

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

4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one (PubChem CID 14156109) has the molecular formula C15H17ClN2O4S and a molecular weight of 356.83 g/mol. Its IUPAC name is 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
PubChem CID14156109
Molecular FormulaC15H17ClN2O4S
Molecular Weight356.83 g/mol
Exact Mass356.06
IUPAC Name4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
SMILESCc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C(C)C)c2=O)c1Cl
InChIInChI=1S/C15H17ClN2O4S/c1-8(2)18-15(20)11(7-17-18)14(19)10-5-6-12(23(4,21)22)9(3)13(10)16/h5-8,17H,1-4H3
InChIKeyJCUFHMCKOMDFIZ-UHFFFAOYSA-N
XLogP2.35
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one (CID 14156109) is 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one is Cc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C(C)C)c2=O)c1Cl.
What is the InChIKey of 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is JCUFHMCKOMDFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O4S/c1-8(2)18-15(20)11(7-17-18)14(19)10-5-6-12(23(4,21)22)9(3)13(10)16/h5-8,17H,1-4H3.
What are the key properties of 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one?
4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 356.83 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 14156109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).