4-[4-chloro-3-(2-methoxyethylsulfanyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one

C18H21ClN2O3S — CID 59862096

IUPAC4-[4-chloro-3-(2-methoxyethylsulfanyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
SMILESCOCCSc1c(Cl)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1C
InChIInChI=1S/C18H21ClN2O3S/c1-10-12(6-7-13(19)17(10)25-9-8-24-3)16(22)14-15(11-4-5-11)20-21(2)18(14)23/h6-7,11,20H,4-5,8-9H2,1-3H3
InChIKeyWLLSERKQMQDWOS-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.52
Rot. Bonds7

About 4-[4-chloro-3-(2-methoxyethylsulfanyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one

4-[4-chloro-3-(2-methoxyethylsulfanyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one (PubChem CID 59862096) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is 4-[4-chloro-3-(2-methoxyethylsulfanyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[4-chloro-3-(2-methoxyethylsulfanyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
PubChem CID59862096
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name4-[4-chloro-3-(2-methoxyethylsulfanyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
SMILESCOCCSc1c(Cl)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1C
InChIInChI=1S/C18H21ClN2O3S/c1-10-12(6-7-13(19)17(10)25-9-8-24-3)16(22)14-15(11-4-5-11)20-21(2)18(14)23/h6-7,11,20H,4-5,8-9H2,1-3H3
InChIKeyWLLSERKQMQDWOS-UHFFFAOYSA-N
XLogP3.52
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(2-methoxyethylsulfanyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[4-chloro-3-(2-methoxyethylsulfanyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one (CID 59862096) is 4-[4-chloro-3-(2-methoxyethylsulfanyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[4-chloro-3-(2-methoxyethylsulfanyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[4-chloro-3-(2-methoxyethylsulfanyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one is COCCSc1c(Cl)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1C.
What is the InChIKey of 4-[4-chloro-3-(2-methoxyethylsulfanyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The InChIKey is WLLSERKQMQDWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-10-12(6-7-13(19)17(10)25-9-8-24-3)16(22)14-15(11-4-5-11)20-21(2)18(14)23/h6-7,11,20H,4-5,8-9H2,1-3H3.
What are the key properties of 4-[4-chloro-3-(2-methoxyethylsulfanyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
4-[4-chloro-3-(2-methoxyethylsulfanyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one has a molecular weight of 380.90 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(2-methoxyethylsulfanyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 59862096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).