4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-2-ethyl-1H-pyrazol-3-one

C19H17ClN2O4S — CID 15538306

IUPAC4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccccc3)c2Cl)c1=O
InChIInChI=1S/C19H17ClN2O4S/c1-3-22-19(24)14(11-21-22)18(23)13-9-10-15(27(2,25)26)16(17(13)20)12-7-5-4-6-8-12/h4-11,21H,3H2,1-2H3
InChIKeyUFTJSVANQFYUML-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.15
Rot. Bonds5

About 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-2-ethyl-1H-pyrazol-3-one

4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-2-ethyl-1H-pyrazol-3-one (PubChem CID 15538306) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-2-ethyl-1H-pyrazol-3-one
PubChem CID15538306
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-2-ethyl-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccccc3)c2Cl)c1=O
InChIInChI=1S/C19H17ClN2O4S/c1-3-22-19(24)14(11-21-22)18(23)13-9-10-15(27(2,25)26)16(17(13)20)12-7-5-4-6-8-12/h4-11,21H,3H2,1-2H3
InChIKeyUFTJSVANQFYUML-UHFFFAOYSA-N
XLogP3.15
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-2-ethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-2-ethyl-1H-pyrazol-3-one (CID 15538306) is 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-2-ethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-2-ethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-2-ethyl-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(-c3ccccc3)c2Cl)c1=O.
What is the InChIKey of 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-2-ethyl-1H-pyrazol-3-one?
The InChIKey is UFTJSVANQFYUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-3-22-19(24)14(11-21-22)18(23)13-9-10-15(27(2,25)26)16(17(13)20)12-7-5-4-6-8-12/h4-11,21H,3H2,1-2H3.
What are the key properties of 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-2-ethyl-1H-pyrazol-3-one?
4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-2-ethyl-1H-pyrazol-3-one has a molecular weight of 404.88 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methylsulfonyl-3-phenylbenzoyl)-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 15538306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).