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

C19H22N6O3S — CID 135403021

IUPAC1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide
SMILESCCCCNS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cn[nH]c2CC3)cc1
InChIInChI=1S/C19H22N6O3S/c1-2-3-10-22-29(27,28)13-6-4-12(5-7-13)25-18-14(17(24-25)19(20)26)8-9-16-15(18)11-21-23-16/h4-7,11,22H,2-3,8-10H2,1H3,(H2,20,26)(H,21,23)
InChIKeyRGCTVKIRPPNPGC-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.54
Rot. Bonds7

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

1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide (PubChem CID 135403021) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide
PubChem CID135403021
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Name1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide
SMILESCCCCNS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cn[nH]c2CC3)cc1
InChIInChI=1S/C19H22N6O3S/c1-2-3-10-22-29(27,28)13-6-4-12(5-7-13)25-18-14(17(24-25)19(20)26)8-9-16-15(18)11-21-23-16/h4-7,11,22H,2-3,8-10H2,1H3,(H2,20,26)(H,21,23)
InChIKeyRGCTVKIRPPNPGC-UHFFFAOYSA-N
XLogP1.54
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.54
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]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide?
The IUPAC name of 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide (CID 135403021) is 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide.
What is the SMILES notation for 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide?
The canonical SMILES for 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide is CCCCNS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cn[nH]c2CC3)cc1.
What is the InChIKey of 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide?
The InChIKey is RGCTVKIRPPNPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-2-3-10-22-29(27,28)13-6-4-12(5-7-13)25-18-14(17(24-25)19(20)26)8-9-16-15(18)11-21-23-16/h4-7,11,22H,2-3,8-10H2,1H3,(H2,20,26)(H,21,23).
What are the key properties of 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide?
1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide has a molecular weight of 414.49 g/mol, XLogP of 1.54, 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]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide is sourced from PubChem (CID 135403021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).