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

C18H20ClN2O6S2- — CID 174593748

IUPAC[3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinate
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)/p-1
InChIKeyWEXHIONERZMGSP-UHFFFAOYSA-M
MW459.95 g/mol
LogP1.61
Rot. Bonds9

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

[3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinate (PubChem CID 174593748) has the molecular formula C18H20ClN2O6S2- and a molecular weight of 459.95 g/mol. Its IUPAC name is [3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinate
PubChem CID174593748
Molecular FormulaC18H20ClN2O6S2-
Molecular Weight459.95 g/mol
Exact Mass459.05
IUPAC Name[3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinate
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)/p-1
InChIKeyWEXHIONERZMGSP-UHFFFAOYSA-M
XLogP1.61
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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]methanesulfinate?
The IUPAC name of [3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinate (CID 174593748) is [3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinate.
What is the SMILES notation for [3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinate?
The canonical SMILES for [3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinate 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]methanesulfinate?
The InChIKey is WEXHIONERZMGSP-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of [3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinate?
[3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinate has a molecular weight of 459.95 g/mol, XLogP of 1.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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]methanesulfinate is sourced from PubChem (CID 174593748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).