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

C18H21ClN2O5S2 — CID 25107204

IUPAC4-[2-chloro-3-(2-methoxyethylsulfanyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
SMILESCOCCSc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1Cl
InChIInChI=1S/C18H21ClN2O5S2/c1-21-18(23)13(15(20-21)10-4-5-10)16(22)11-6-7-12(28(3,24)25)17(14(11)19)27-9-8-26-2/h6-7,10,20H,4-5,8-9H2,1-3H3
InChIKeyMDBYVQLJPIKYPI-UHFFFAOYSA-N
MW444.96 g/mol
LogP2.62
Rot. Bonds8

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

4-[2-chloro-3-(2-methoxyethylsulfanyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one (PubChem CID 25107204) has the molecular formula C18H21ClN2O5S2 and a molecular weight of 444.96 g/mol. Its IUPAC name is 4-[2-chloro-3-(2-methoxyethylsulfanyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(2-methoxyethylsulfanyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
PubChem CID25107204
Molecular FormulaC18H21ClN2O5S2
Molecular Weight444.96 g/mol
Exact Mass444.06
IUPAC Name4-[2-chloro-3-(2-methoxyethylsulfanyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
SMILESCOCCSc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1Cl
InChIInChI=1S/C18H21ClN2O5S2/c1-21-18(23)13(15(20-21)10-4-5-10)16(22)11-6-7-12(28(3,24)25)17(14(11)19)27-9-8-26-2/h6-7,10,20H,4-5,8-9H2,1-3H3
InChIKeyMDBYVQLJPIKYPI-UHFFFAOYSA-N
XLogP2.62
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-chloro-3-(2-methoxyethylsulfanyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(2-methoxyethylsulfanyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one (CID 25107204) is 4-[2-chloro-3-(2-methoxyethylsulfanyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(2-methoxyethylsulfanyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(2-methoxyethylsulfanyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one is COCCSc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1Cl.
What is the InChIKey of 4-[2-chloro-3-(2-methoxyethylsulfanyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The InChIKey is MDBYVQLJPIKYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5S2/c1-21-18(23)13(15(20-21)10-4-5-10)16(22)11-6-7-12(28(3,24)25)17(14(11)19)27-9-8-26-2/h6-7,10,20H,4-5,8-9H2,1-3H3.
What are the key properties of 4-[2-chloro-3-(2-methoxyethylsulfanyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-3-(2-methoxyethylsulfanyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one has a molecular weight of 444.96 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(2-methoxyethylsulfanyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 25107204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).