N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-1-oxidopyridin-1-ium-3-sulfonamide

C13H11ClN6O3S — CID 122188262

IUPACN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-1-oxidopyridin-1-ium-3-sulfonamide
SMILESCN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C13H11ClN6O3S/c1-18(24(22,23)11-3-2-5-19(21)9-11)15-7-10-8-16-20-6-4-12(14)17-13(10)20/h2-9H,1H3/b15-7+
InChIKeyMCUOKEDQZHNAMS-VIZOYTHASA-N
MW366.79 g/mol
LogP0.67
Rot. Bonds4

About N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-1-oxidopyridin-1-ium-3-sulfonamide

N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-1-oxidopyridin-1-ium-3-sulfonamide (PubChem CID 122188262) has the molecular formula C13H11ClN6O3S and a molecular weight of 366.79 g/mol. Its IUPAC name is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-1-oxidopyridin-1-ium-3-sulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-1-oxidopyridin-1-ium-3-sulfonamide
PubChem CID122188262
Molecular FormulaC13H11ClN6O3S
Molecular Weight366.79 g/mol
Exact Mass366.03
IUPAC NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-1-oxidopyridin-1-ium-3-sulfonamide
SMILESCN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C13H11ClN6O3S/c1-18(24(22,23)11-3-2-5-19(21)9-11)15-7-10-8-16-20-6-4-12(14)17-13(10)20/h2-9H,1H3/b15-7+
InChIKeyMCUOKEDQZHNAMS-VIZOYTHASA-N
XLogP0.67
TPSA106.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.79
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-1-oxidopyridin-1-ium-3-sulfonamide?
The IUPAC name of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-1-oxidopyridin-1-ium-3-sulfonamide (CID 122188262) is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-1-oxidopyridin-1-ium-3-sulfonamide.
What is the SMILES notation for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-1-oxidopyridin-1-ium-3-sulfonamide?
The canonical SMILES for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-1-oxidopyridin-1-ium-3-sulfonamide is CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc[n+]([O-])c1.
What is the InChIKey of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-1-oxidopyridin-1-ium-3-sulfonamide?
The InChIKey is MCUOKEDQZHNAMS-VIZOYTHASA-N. The full InChI is InChI=1S/C13H11ClN6O3S/c1-18(24(22,23)11-3-2-5-19(21)9-11)15-7-10-8-16-20-6-4-12(14)17-13(10)20/h2-9H,1H3/b15-7+.
What are the key properties of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-1-oxidopyridin-1-ium-3-sulfonamide?
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-1-oxidopyridin-1-ium-3-sulfonamide has a molecular weight of 366.79 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methyl-1-oxidopyridin-1-ium-3-sulfonamide is sourced from PubChem (CID 122188262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).