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

C22H24N6O4S — CID 5331077

IUPAC1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-2H-pyrazolo[3,4-e]indazole-3-carboxamide
SMILESC=CCONC(=O)c1[nH]n(-c2ccc(S(=O)(=O)NCCCC)cc2)c2c1ccc1nncc12
InChIInChI=1S/C22H24N6O4S/c1-3-5-12-24-33(30,31)16-8-6-15(7-9-16)28-21-17(10-11-19-18(21)14-23-25-19)20(26-28)22(29)27-32-13-4-2/h4,6-11,14,24,26H,2-3,5,12-13H2,1H3,(H,27,29)
InChIKeyCNPVRERMIKCGSE-UHFFFAOYSA-N
MW468.54 g/mol
LogP2.83
Rot. Bonds10

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

1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-2H-pyrazolo[3,4-e]indazole-3-carboxamide (PubChem CID 5331077) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-2H-pyrazolo[3,4-e]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-2H-pyrazolo[3,4-e]indazole-3-carboxamide
PubChem CID5331077
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-2H-pyrazolo[3,4-e]indazole-3-carboxamide
SMILESC=CCONC(=O)c1[nH]n(-c2ccc(S(=O)(=O)NCCCC)cc2)c2c1ccc1nncc12
InChIInChI=1S/C22H24N6O4S/c1-3-5-12-24-33(30,31)16-8-6-15(7-9-16)28-21-17(10-11-19-18(21)14-23-25-19)20(26-28)22(29)27-32-13-4-2/h4,6-11,14,24,26H,2-3,5,12-13H2,1H3,(H,27,29)
InChIKeyCNPVRERMIKCGSE-UHFFFAOYSA-N
XLogP2.83
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-2H-pyrazolo[3,4-e]indazole-3-carboxamide?
The IUPAC name of 1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-2H-pyrazolo[3,4-e]indazole-3-carboxamide (CID 5331077) is 1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-2H-pyrazolo[3,4-e]indazole-3-carboxamide.
What is the SMILES notation for 1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-2H-pyrazolo[3,4-e]indazole-3-carboxamide?
The canonical SMILES for 1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-2H-pyrazolo[3,4-e]indazole-3-carboxamide is C=CCONC(=O)c1[nH]n(-c2ccc(S(=O)(=O)NCCCC)cc2)c2c1ccc1nncc12.
What is the InChIKey of 1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-2H-pyrazolo[3,4-e]indazole-3-carboxamide?
The InChIKey is CNPVRERMIKCGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-3-5-12-24-33(30,31)16-8-6-15(7-9-16)28-21-17(10-11-19-18(21)14-23-25-19)20(26-28)22(29)27-32-13-4-2/h4,6-11,14,24,26H,2-3,5,12-13H2,1H3,(H,27,29).
What are the key properties of 1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-2H-pyrazolo[3,4-e]indazole-3-carboxamide?
1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-2H-pyrazolo[3,4-e]indazole-3-carboxamide has a molecular weight of 468.54 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-2H-pyrazolo[3,4-e]indazole-3-carboxamide is sourced from PubChem (CID 5331077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).