5-butan-2-yl-4-chloro-1H-indazole;5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-benzoxazole;N-methyl-1-(2-methylphenyl)ethanimine

C34H39ClN6O — CID 167447608

About 5-butan-2-yl-4-chloro-1H-indazole;5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-benzoxazole;N-methyl-1-(2-methylphenyl)ethanimine

5-butan-2-yl-4-chloro-1H-indazole;5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-benzoxazole;N-methyl-1-(2-methylphenyl)ethanimine (PubChem CID 167447608) has the molecular formula C34H39ClN6O and a molecular weight of 583.18 g/mol. Its IUPAC name is 5-butan-2-yl-4-chloro-1H-indazole;5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-benzoxazole;N-methyl-1-(2-methylphenyl)ethanimine.

Molecular Properties

• Compound Name: 5-butan-2-yl-4-chloro-1H-indazole;5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-benzoxazole;N-methyl-1-(2-methylphenyl)ethanimine
• PubChem CID: 167447608
• Molecular Formula: C34H39ClN6O
• Molecular Weight: 583.18 g/mol
• Exact Mass: 582.29
• IUPAC Name: 5-butan-2-yl-4-chloro-1H-indazole;5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-benzoxazole;N-methyl-1-(2-methylphenyl)ethanimine
• SMILES: C/N=C(\C)c1ccccc1C.CCC(C)c1ccc2[nH]ncc2c1Cl.CCc1ccc2oc(-c3cnn(C)c3)nc2c1
• InChI: InChI=1S/C13H13N3O.C11H13ClN2.C10H13N/c1-3-9-4-5-12-11(6-9)15-13(17-12)10-7-14-16(2)8-10;1-3-7(2)8-4-5-10-9(11(8)12)6-13-14-10;1-8-6-4-5-7-10(8)9(2)11-3/h4-8H,3H2,1-2H3;4-7H,3H2,1-2H3,(H,13,14);4-7H,1-3H3/b;;11-9+
• InChIKey: KNOPPAYCRSLJNK-XVAIETFDSA-N
• XLogP: 8.95
• TPSA: 84.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.18
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-4-chloro-1H-indazole;5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-benzoxazole;N-methyl-1-(2-methylphenyl)ethanimine?

The IUPAC name of 5-butan-2-yl-4-chloro-1H-indazole;5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-benzoxazole;N-methyl-1-(2-methylphenyl)ethanimine (CID 167447608) is 5-butan-2-yl-4-chloro-1H-indazole;5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-benzoxazole;N-methyl-1-(2-methylphenyl)ethanimine.

What is the SMILES notation for 5-butan-2-yl-4-chloro-1H-indazole;5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-benzoxazole;N-methyl-1-(2-methylphenyl)ethanimine?

The canonical SMILES for 5-butan-2-yl-4-chloro-1H-indazole;5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-benzoxazole;N-methyl-1-(2-methylphenyl)ethanimine is C/N=C(\C)c1ccccc1C.CCC(C)c1ccc2[nH]ncc2c1Cl.CCc1ccc2oc(-c3cnn(C)c3)nc2c1.

What is the InChIKey of 5-butan-2-yl-4-chloro-1H-indazole;5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-benzoxazole;N-methyl-1-(2-methylphenyl)ethanimine?

The InChIKey is KNOPPAYCRSLJNK-XVAIETFDSA-N. The full InChI is InChI=1S/C13H13N3O.C11H13ClN2.C10H13N/c1-3-9-4-5-12-11(6-9)15-13(17-12)10-7-14-16(2)8-10;1-3-7(2)8-4-5-10-9(11(8)12)6-13-14-10;1-8-6-4-5-7-10(8)9(2)11-3/h4-8H,3H2,1-2H3;4-7H,3H2,1-2H3,(H,13,14);4-7H,1-3H3/b;;11-9+.

What are the key properties of 5-butan-2-yl-4-chloro-1H-indazole;5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-benzoxazole;N-methyl-1-(2-methylphenyl)ethanimine?

5-butan-2-yl-4-chloro-1H-indazole;5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-benzoxazole;N-methyl-1-(2-methylphenyl)ethanimine has a molecular weight of 583.18 g/mol, XLogP of 8.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butan-2-yl-4-chloro-1H-indazole;5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-benzoxazole;N-methyl-1-(2-methylphenyl)ethanimine is sourced from PubChem (CID 167447608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).