2-benzyl-N-hydroxy-5-(4-methylphenyl)sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide

C21H22N4O5S — CID 10433459

IUPAC2-benzyl-N-hydroxy-5-(4-methylphenyl)sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCc3[nH]n(Cc4ccccc4)c(=O)c3C2C(=O)NO)cc1
InChIInChI=1S/C21H22N4O5S/c1-14-7-9-16(10-8-14)31(29,30)25-12-11-17-18(19(25)20(26)23-28)21(27)24(22-17)13-15-5-3-2-4-6-15/h2-10,19,22,28H,11-13H2,1H3,(H,23,26)
InChIKeyVHQROROHRDCCTJ-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.33
Rot. Bonds5

About 2-benzyl-N-hydroxy-5-(4-methylphenyl)sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide

2-benzyl-N-hydroxy-5-(4-methylphenyl)sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide (PubChem CID 10433459) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-benzyl-N-hydroxy-5-(4-methylphenyl)sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-hydroxy-5-(4-methylphenyl)sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide
PubChem CID10433459
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name2-benzyl-N-hydroxy-5-(4-methylphenyl)sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCc3[nH]n(Cc4ccccc4)c(=O)c3C2C(=O)NO)cc1
InChIInChI=1S/C21H22N4O5S/c1-14-7-9-16(10-8-14)31(29,30)25-12-11-17-18(19(25)20(26)23-28)21(27)24(22-17)13-15-5-3-2-4-6-15/h2-10,19,22,28H,11-13H2,1H3,(H,23,26)
InChIKeyVHQROROHRDCCTJ-UHFFFAOYSA-N
XLogP1.33
TPSA124.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-hydroxy-5-(4-methylphenyl)sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide?
The IUPAC name of 2-benzyl-N-hydroxy-5-(4-methylphenyl)sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide (CID 10433459) is 2-benzyl-N-hydroxy-5-(4-methylphenyl)sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide.
What is the SMILES notation for 2-benzyl-N-hydroxy-5-(4-methylphenyl)sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide?
The canonical SMILES for 2-benzyl-N-hydroxy-5-(4-methylphenyl)sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCc3[nH]n(Cc4ccccc4)c(=O)c3C2C(=O)NO)cc1.
What is the InChIKey of 2-benzyl-N-hydroxy-5-(4-methylphenyl)sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide?
The InChIKey is VHQROROHRDCCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-14-7-9-16(10-8-14)31(29,30)25-12-11-17-18(19(25)20(26)23-28)21(27)24(22-17)13-15-5-3-2-4-6-15/h2-10,19,22,28H,11-13H2,1H3,(H,23,26).
What are the key properties of 2-benzyl-N-hydroxy-5-(4-methylphenyl)sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide?
2-benzyl-N-hydroxy-5-(4-methylphenyl)sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-hydroxy-5-(4-methylphenyl)sulfonyl-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide is sourced from PubChem (CID 10433459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).