4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide

C24H24N6O4S — CID 1051573

IUPAC4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)[nH]n(-c3ccc(C)c(C)c3)c2=O)cc1
InChIInChI=1S/C24H24N6O4S/c1-15-5-8-19(13-16(15)2)30-24(31)21(17(3)28-30)14-27-18-6-9-20(10-7-18)35(32,33)29-22-23(34-4)26-12-11-25-22/h5-14,28H,1-4H3,(H,25,29)/b27-14+
InChIKeyPFUZQUBNCNWSJQ-MZJWZYIUSA-N
MW492.56 g/mol
LogP3.44
Rot. Bonds7

About 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide

4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide (PubChem CID 1051573) has the molecular formula C24H24N6O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide
PubChem CID1051573
Molecular FormulaC24H24N6O4S
Molecular Weight492.56 g/mol
Exact Mass492.16
IUPAC Name4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)[nH]n(-c3ccc(C)c(C)c3)c2=O)cc1
InChIInChI=1S/C24H24N6O4S/c1-15-5-8-19(13-16(15)2)30-24(31)21(17(3)28-30)14-27-18-6-9-20(10-7-18)35(32,33)29-22-23(34-4)26-12-11-25-22/h5-14,28H,1-4H3,(H,25,29)/b27-14+
InChIKeyPFUZQUBNCNWSJQ-MZJWZYIUSA-N
XLogP3.44
TPSA131.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide (CID 1051573) is 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide is COc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)[nH]n(-c3ccc(C)c(C)c3)c2=O)cc1.
What is the InChIKey of 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide?
The InChIKey is PFUZQUBNCNWSJQ-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H24N6O4S/c1-15-5-8-19(13-16(15)2)30-24(31)21(17(3)28-30)14-27-18-6-9-20(10-7-18)35(32,33)29-22-23(34-4)26-12-11-25-22/h5-14,28H,1-4H3,(H,25,29)/b27-14+.
What are the key properties of 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide?
4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide has a molecular weight of 492.56 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(3-methoxypyrazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 1051573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).