N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C₁₅H₁₄Cl₂N₄O — CID 6861972

About N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 6861972) has the molecular formula C₁₅H₁₄Cl₂N₄O and a molecular weight of 337.21 g/mol. Its IUPAC name is N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• PubChem CID: 6861972
• Molecular Formula: C₁₅H₁₄Cl₂N₄O
• Molecular Weight: 337.21 g/mol
• Exact Mass: 336.05
• IUPAC Name: N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• SMILES: O=C(N/N=C/c1c(Cl)cccc1Cl)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C15H14Cl2N4O/c16-11-5-3-6-12(17)10(11)8-18-21-15(22)14-9-4-1-2-7-13(9)19-20-14/h3,5-6,8H,1-2,4,7H2,(H,19,20)(H,21,22)/b18-8+
• InChIKey: BJZTYTBIBJJPIJ-QGMBQPNBSA-N
• XLogP: 3.36
• TPSA: 70.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.21
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?

The IUPAC name of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 6861972) is N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

What is the SMILES notation for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?

The canonical SMILES for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is O=C(N/N=C/c1c(Cl)cccc1Cl)c1n[nH]c2c1CCCC2.

What is the InChIKey of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?

The InChIKey is BJZTYTBIBJJPIJ-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H14Cl2N4O/c16-11-5-3-6-12(17)10(11)8-18-21-15(22)14-9-4-1-2-7-13(9)19-20-14/h3,5-6,8H,1-2,4,7H2,(H,19,20)(H,21,22)/b18-8+.

What are the key properties of N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?

N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 337.21 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 6861972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6861972 — identifiers, structure, computed properties (public domain)

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