1-[4-(butylsulfamoyl)phenyl]-N-methyl-2H-pyrazolo[3,4-e]indazole-3-carboxamide

C20H22N6O3S — CID 5331075

IUPAC1-[4-(butylsulfamoyl)phenyl]-N-methyl-2H-pyrazolo[3,4-e]indazole-3-carboxamide
SMILESCCCCNS(=O)(=O)c1ccc(-n2[nH]c(C(=O)NC)c3ccc4nncc4c32)cc1
InChIInChI=1S/C20H22N6O3S/c1-3-4-11-23-30(28,29)14-7-5-13(6-8-14)26-19-15(18(25-26)20(27)21-2)9-10-17-16(19)12-22-24-17/h5-10,12,23,25H,3-4,11H2,1-2H3,(H,21,27)
InChIKeyRHANTRMEZRDGPO-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.34
Rot. Bonds7

About 1-[4-(butylsulfamoyl)phenyl]-N-methyl-2H-pyrazolo[3,4-e]indazole-3-carboxamide

1-[4-(butylsulfamoyl)phenyl]-N-methyl-2H-pyrazolo[3,4-e]indazole-3-carboxamide (PubChem CID 5331075) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[4-(butylsulfamoyl)phenyl]-N-methyl-2H-pyrazolo[3,4-e]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(butylsulfamoyl)phenyl]-N-methyl-2H-pyrazolo[3,4-e]indazole-3-carboxamide
PubChem CID5331075
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name1-[4-(butylsulfamoyl)phenyl]-N-methyl-2H-pyrazolo[3,4-e]indazole-3-carboxamide
SMILESCCCCNS(=O)(=O)c1ccc(-n2[nH]c(C(=O)NC)c3ccc4nncc4c32)cc1
InChIInChI=1S/C20H22N6O3S/c1-3-4-11-23-30(28,29)14-7-5-13(6-8-14)26-19-15(18(25-26)20(27)21-2)9-10-17-16(19)12-22-24-17/h5-10,12,23,25H,3-4,11H2,1-2H3,(H,21,27)
InChIKeyRHANTRMEZRDGPO-UHFFFAOYSA-N
XLogP2.34
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(butylsulfamoyl)phenyl]-N-methyl-2H-pyrazolo[3,4-e]indazole-3-carboxamide?
The IUPAC name of 1-[4-(butylsulfamoyl)phenyl]-N-methyl-2H-pyrazolo[3,4-e]indazole-3-carboxamide (CID 5331075) is 1-[4-(butylsulfamoyl)phenyl]-N-methyl-2H-pyrazolo[3,4-e]indazole-3-carboxamide.
What is the SMILES notation for 1-[4-(butylsulfamoyl)phenyl]-N-methyl-2H-pyrazolo[3,4-e]indazole-3-carboxamide?
The canonical SMILES for 1-[4-(butylsulfamoyl)phenyl]-N-methyl-2H-pyrazolo[3,4-e]indazole-3-carboxamide is CCCCNS(=O)(=O)c1ccc(-n2[nH]c(C(=O)NC)c3ccc4nncc4c32)cc1.
What is the InChIKey of 1-[4-(butylsulfamoyl)phenyl]-N-methyl-2H-pyrazolo[3,4-e]indazole-3-carboxamide?
The InChIKey is RHANTRMEZRDGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-3-4-11-23-30(28,29)14-7-5-13(6-8-14)26-19-15(18(25-26)20(27)21-2)9-10-17-16(19)12-22-24-17/h5-10,12,23,25H,3-4,11H2,1-2H3,(H,21,27).
What are the key properties of 1-[4-(butylsulfamoyl)phenyl]-N-methyl-2H-pyrazolo[3,4-e]indazole-3-carboxamide?
1-[4-(butylsulfamoyl)phenyl]-N-methyl-2H-pyrazolo[3,4-e]indazole-3-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(butylsulfamoyl)phenyl]-N-methyl-2H-pyrazolo[3,4-e]indazole-3-carboxamide is sourced from PubChem (CID 5331075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).