1-[(2,4-dichlorophenyl)methyl]indazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]methanol;methane

C31H26Cl4N4O2 — CID 159406876

About 1-[(2,4-dichlorophenyl)methyl]indazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]methanol;methane

1-[(2,4-dichlorophenyl)methyl]indazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]methanol;methane (PubChem CID 159406876) has the molecular formula C31H26Cl4N4O2 and a molecular weight of 628.39 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]indazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]methanol;methane.

Molecular Properties

• Compound Name: 1-[(2,4-dichlorophenyl)methyl]indazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]methanol;methane
• PubChem CID: 159406876
• Molecular Formula: C31H26Cl4N4O2
• Molecular Weight: 628.39 g/mol
• Exact Mass: 626.08
• IUPAC Name: 1-[(2,4-dichlorophenyl)methyl]indazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]methanol;methane
• SMILES: C.O=Cc1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.OCc1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
• InChI: InChI=1S/C15H12Cl2N2O.C15H10Cl2N2O.CH4/c2*16-11-6-5-10(13(17)7-11)8-19-15-4-2-1-3-12(15)14(9-20)18-19;/h1-7,20H,8-9H2;1-7,9H,8H2;1H4
• InChIKey: LOBNCZLFMXJBMG-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 72.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.39
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]indazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]methanol;methane?

The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]indazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]methanol;methane (CID 159406876) is 1-[(2,4-dichlorophenyl)methyl]indazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]methanol;methane.

What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]indazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]methanol;methane?

The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]indazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]methanol;methane is C.O=Cc1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.OCc1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.

What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]indazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]methanol;methane?

The InChIKey is LOBNCZLFMXJBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O.C15H10Cl2N2O.CH4/c2*16-11-6-5-10(13(17)7-11)8-19-15-4-2-1-3-12(15)14(9-20)18-19;/h1-7,20H,8-9H2;1-7,9H,8H2;1H4.

What are the key properties of 1-[(2,4-dichlorophenyl)methyl]indazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]methanol;methane?

1-[(2,4-dichlorophenyl)methyl]indazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]methanol;methane has a molecular weight of 628.39 g/mol, XLogP of 8.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dichlorophenyl)methyl]indazole-3-carbaldehyde;[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]methanol;methane is sourced from PubChem (CID 159406876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).