Tetrahydro-benzodipyrazole deriv. 7d

C₁₉H₂₂N₆O₃S — CID 135403021

About Tetrahydro-benzodipyrazole deriv. 7d

Tetrahydro-benzodipyrazole deriv. 7d (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 Name: Tetrahydro-benzodipyrazole deriv. 7d
• PubChem CID: 135403021
• Molecular Formula: C₁₉H₂₂N₆O₃S
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.15
• IUPAC Name: 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide
• SMILES: CCCCNS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cn[nH]c2CC3)cc1
• InChI: 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)
• InChIKey: RGCTVKIRPPNPGC-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 135.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tetrahydro-benzodipyrazole deriv. 7d?

The IUPAC name of Tetrahydro-benzodipyrazole deriv. 7d (CID 135403021) is 1-[4-(butylsulfamoyl)phenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide.

What is the SMILES notation for Tetrahydro-benzodipyrazole deriv. 7d?

The canonical SMILES for Tetrahydro-benzodipyrazole deriv. 7d is CCCCNS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cn[nH]c2CC3)cc1.

What is the InChIKey of Tetrahydro-benzodipyrazole deriv. 7d?

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 Tetrahydro-benzodipyrazole deriv. 7d?

Tetrahydro-benzodipyrazole deriv. 7d 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 Tetrahydro-benzodipyrazole deriv. 7d is sourced from PubChem (CID 135403021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135403021 — identifiers, structure, computed properties (public domain)

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