1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide

C22H26N6O4S — CID 135403052

IUPAC1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide
SMILESC=CCONC(=O)c1nn(-c2ccc(S(=O)(=O)NCCCC)cc2)c2c1CCc1[nH]ncc1-2
InChIInChI=1S/C22H26N6O4S/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/h4,6-9,14,24H,2-3,5,10-13H2,1H3,(H,23,25)(H,27,29)
InChIKeyZNWWNXHREBVJRH-UHFFFAOYSA-N
MW470.56 g/mol
LogP2.29
Rot. Bonds10

About 1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide

1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide (PubChem CID 135403052) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is 1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide
PubChem CID135403052
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
IUPAC Name1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide
SMILESC=CCONC(=O)c1nn(-c2ccc(S(=O)(=O)NCCCC)cc2)c2c1CCc1[nH]ncc1-2
InChIInChI=1S/C22H26N6O4S/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/h4,6-9,14,24H,2-3,5,10-13H2,1H3,(H,23,25)(H,27,29)
InChIKeyZNWWNXHREBVJRH-UHFFFAOYSA-N
XLogP2.29
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 52.29
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-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide?
The IUPAC name of 1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide (CID 135403052) is 1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide.
What is the SMILES notation for 1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide?
The canonical SMILES for 1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide is C=CCONC(=O)c1nn(-c2ccc(S(=O)(=O)NCCCC)cc2)c2c1CCc1[nH]ncc1-2.
What is the InChIKey of 1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide?
The InChIKey is ZNWWNXHREBVJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S/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/h4,6-9,14,24H,2-3,5,10-13H2,1H3,(H,23,25)(H,27,29).
What are the key properties of 1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide?
1-[4-(butylsulfamoyl)phenyl]-N-prop-2-enoxy-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide has a molecular weight of 470.56 g/mol, XLogP of 2.29, 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-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide is sourced from PubChem (CID 135403052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).