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

C17H19ClN2O4S2 — CID 59862115

IUPAC4-(2-chloro-3-ethylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
SMILESCCSc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1Cl
InChIInChI=1S/C17H19ClN2O4S2/c1-4-25-16-11(26(3,23)24)8-7-10(13(16)18)15(21)12-14(9-5-6-9)19-20(2)17(12)22/h7-9,19H,4-6H2,1-3H3
InChIKeyIZUWLBUJJFKLDQ-UHFFFAOYSA-N
MW414.94 g/mol
LogP2.99
Rot. Bonds6

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

4-(2-chloro-3-ethylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one (PubChem CID 59862115) has the molecular formula C17H19ClN2O4S2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 4-(2-chloro-3-ethylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-chloro-3-ethylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
PubChem CID59862115
Molecular FormulaC17H19ClN2O4S2
Molecular Weight414.94 g/mol
Exact Mass414.05
IUPAC Name4-(2-chloro-3-ethylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
SMILESCCSc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1Cl
InChIInChI=1S/C17H19ClN2O4S2/c1-4-25-16-11(26(3,23)24)8-7-10(13(16)18)15(21)12-14(9-5-6-9)19-20(2)17(12)22/h7-9,19H,4-6H2,1-3H3
InChIKeyIZUWLBUJJFKLDQ-UHFFFAOYSA-N
XLogP2.99
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 52.99
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-ethylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-chloro-3-ethylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one (CID 59862115) is 4-(2-chloro-3-ethylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-chloro-3-ethylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-chloro-3-ethylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one is CCSc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1Cl.
What is the InChIKey of 4-(2-chloro-3-ethylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The InChIKey is IZUWLBUJJFKLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4S2/c1-4-25-16-11(26(3,23)24)8-7-10(13(16)18)15(21)12-14(9-5-6-9)19-20(2)17(12)22/h7-9,19H,4-6H2,1-3H3.
What are the key properties of 4-(2-chloro-3-ethylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
4-(2-chloro-3-ethylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one has a molecular weight of 414.94 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-ethylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 59862115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).