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

C21H25N5O4S — CID 135403049

IUPACethyl 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate
SMILESCCCCNS(=O)(=O)c1ccc(-n2nc(C(=O)OCC)c3c2-c2cn[nH]c2CC3)cc1
InChIInChI=1S/C21H25N5O4S/c1-3-5-12-23-31(28,29)15-8-6-14(7-9-15)26-20-16(19(25-26)21(27)30-4-2)10-11-18-17(20)13-22-24-18/h6-9,13,23H,3-5,10-12H2,1-2H3,(H,22,24)
InChIKeyJUUPXCFAHCSJIF-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.62
Rot. Bonds8

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

ethyl 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate (PubChem CID 135403049) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is ethyl 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate
PubChem CID135403049
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Nameethyl 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate
SMILESCCCCNS(=O)(=O)c1ccc(-n2nc(C(=O)OCC)c3c2-c2cn[nH]c2CC3)cc1
InChIInChI=1S/C21H25N5O4S/c1-3-5-12-23-31(28,29)15-8-6-14(7-9-15)26-20-16(19(25-26)21(27)30-4-2)10-11-18-17(20)13-22-24-18/h6-9,13,23H,3-5,10-12H2,1-2H3,(H,22,24)
InChIKeyJUUPXCFAHCSJIF-UHFFFAOYSA-N
XLogP2.62
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 ethyl 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate (CID 135403049) is ethyl 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate is CCCCNS(=O)(=O)c1ccc(-n2nc(C(=O)OCC)c3c2-c2cn[nH]c2CC3)cc1.
What is the InChIKey of ethyl 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate?
The InChIKey is JUUPXCFAHCSJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-3-5-12-23-31(28,29)15-8-6-14(7-9-15)26-20-16(19(25-26)21(27)30-4-2)10-11-18-17(20)13-22-24-18/h6-9,13,23H,3-5,10-12H2,1-2H3,(H,22,24).
What are the key properties of ethyl 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate?
ethyl 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate has a molecular weight of 443.53 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxylate is sourced from PubChem (CID 135403049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).