4-(2-chloro-3-methylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one

C16H17ClN2O4S2 — CID 59862105

IUPAC4-(2-chloro-3-methylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
SMILESCSc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1Cl
InChIInChI=1S/C16H17ClN2O4S2/c1-19-16(21)11(13(18-19)8-4-5-8)14(20)9-6-7-10(25(3,22)23)15(24-2)12(9)17/h6-8,18H,4-5H2,1-3H3
InChIKeyFAQWAJMCLHEQKY-UHFFFAOYSA-N
MW400.91 g/mol
LogP2.60
Rot. Bonds5

About 4-(2-chloro-3-methylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one

4-(2-chloro-3-methylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one (PubChem CID 59862105) has the molecular formula C16H17ClN2O4S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-(2-chloro-3-methylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-chloro-3-methylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
PubChem CID59862105
Molecular FormulaC16H17ClN2O4S2
Molecular Weight400.91 g/mol
Exact Mass400.03
IUPAC Name4-(2-chloro-3-methylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
SMILESCSc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1Cl
InChIInChI=1S/C16H17ClN2O4S2/c1-19-16(21)11(13(18-19)8-4-5-8)14(20)9-6-7-10(25(3,22)23)15(24-2)12(9)17/h6-8,18H,4-5H2,1-3H3
InChIKeyFAQWAJMCLHEQKY-UHFFFAOYSA-N
XLogP2.60
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-methylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-chloro-3-methylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one (CID 59862105) is 4-(2-chloro-3-methylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-chloro-3-methylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-chloro-3-methylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one is CSc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1Cl.
What is the InChIKey of 4-(2-chloro-3-methylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The InChIKey is FAQWAJMCLHEQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S2/c1-19-16(21)11(13(18-19)8-4-5-8)14(20)9-6-7-10(25(3,22)23)15(24-2)12(9)17/h6-8,18H,4-5H2,1-3H3.
What are the key properties of 4-(2-chloro-3-methylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
4-(2-chloro-3-methylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one has a molecular weight of 400.91 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-methylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 59862105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).