[3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinic acid

C18H21ClN2O6S2 — CID 174593749

IUPAC[3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinic acid
SMILESCOCCS(=O)c1c(CS(=O)O)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1Cl
InChIInChI=1S/C18H21ClN2O6S2/c1-21-18(23)13(15(20-21)10-3-4-10)16(22)12-6-5-11(9-29(25)26)17(14(12)19)28(24)8-7-27-2/h5-6,10,20H,3-4,7-9H2,1-2H3,(H,25,26)
InChIKeyWEXHIONERZMGSP-UHFFFAOYSA-N
MW460.96 g/mol
LogP1.95
Rot. Bonds9

About [3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinic acid

[3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinic acid (PubChem CID 174593749) has the molecular formula C18H21ClN2O6S2 and a molecular weight of 460.96 g/mol. Its IUPAC name is [3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinic acid
PubChem CID174593749
Molecular FormulaC18H21ClN2O6S2
Molecular Weight460.96 g/mol
Exact Mass460.05
IUPAC Name[3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinic acid
SMILESCOCCS(=O)c1c(CS(=O)O)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1Cl
InChIInChI=1S/C18H21ClN2O6S2/c1-21-18(23)13(15(20-21)10-3-4-10)16(22)12-6-5-11(9-29(25)26)17(14(12)19)28(24)8-7-27-2/h5-6,10,20H,3-4,7-9H2,1-2H3,(H,25,26)
InChIKeyWEXHIONERZMGSP-UHFFFAOYSA-N
XLogP1.95
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-chloro-3-(2-methoxyethylsulfanyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
CID 25107204
4-[4-chloro-3-(2-methoxyethylsulfanyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
CID 59862096
4-(2-chloro-3-methylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
CID 59862105
5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfonyl)benzoyl]-2-methyl-1H-pyrazol-3-one
CID 59862109
4-(2-chloro-3-ethylsulfanyl-4-methylsulfonylbenzoyl)-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
CID 59862115
4-[2-chloro-3-(2-methoxyethylsulfonyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
CID 67158530
4-[4-chloro-3-(cyclopropylmethylsulfonyl)-2-methylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
CID 67159120
4-[2-chloro-3-(2-methoxyethylsulfinyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
CID 68727305
4-[2-chloro-3-(2-ethenoxyethylsulfanyl)-4-ethenylsulfonylbenzoyl]-5-cyclopropyl-2-ethenyl-1H-pyrazol-3-one
CID 159540573
[3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinate
CID 174593748

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinic acid?
The IUPAC name of [3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinic acid (CID 174593749) is [3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinic acid.
What is the SMILES notation for [3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinic acid?
The canonical SMILES for [3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinic acid is COCCS(=O)c1c(CS(=O)O)ccc(C(=O)c2c(C3CC3)[nH]n(C)c2=O)c1Cl.
What is the InChIKey of [3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinic acid?
The InChIKey is WEXHIONERZMGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O6S2/c1-21-18(23)13(15(20-21)10-3-4-10)16(22)12-6-5-11(9-29(25)26)17(14(12)19)28(24)8-7-27-2/h5-6,10,20H,3-4,7-9H2,1-2H3,(H,25,26).
What are the key properties of [3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinic acid?
[3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinic acid has a molecular weight of 460.96 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174593749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).