1-(4-chloro-1H-indazol-5-yl)propan-1-amine;N-methyl-1-(2-methylphenyl)ethanimine;2-(1-methylpyrazol-4-yl)-5-propyl-1,3-benzoxazole

C34H40ClN7O — CID 167446853

About 1-(4-chloro-1H-indazol-5-yl)propan-1-amine;N-methyl-1-(2-methylphenyl)ethanimine;2-(1-methylpyrazol-4-yl)-5-propyl-1,3-benzoxazole

1-(4-chloro-1H-indazol-5-yl)propan-1-amine;N-methyl-1-(2-methylphenyl)ethanimine;2-(1-methylpyrazol-4-yl)-5-propyl-1,3-benzoxazole (PubChem CID 167446853) has the molecular formula C34H40ClN7O and a molecular weight of 598.20 g/mol. Its IUPAC name is 1-(4-chloro-1H-indazol-5-yl)propan-1-amine;N-methyl-1-(2-methylphenyl)ethanimine;2-(1-methylpyrazol-4-yl)-5-propyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 1-(4-chloro-1H-indazol-5-yl)propan-1-amine;N-methyl-1-(2-methylphenyl)ethanimine;2-(1-methylpyrazol-4-yl)-5-propyl-1,3-benzoxazole
• PubChem CID: 167446853
• Molecular Formula: C34H40ClN7O
• Molecular Weight: 598.20 g/mol
• Exact Mass: 597.30
• IUPAC Name: 1-(4-chloro-1H-indazol-5-yl)propan-1-amine;N-methyl-1-(2-methylphenyl)ethanimine;2-(1-methylpyrazol-4-yl)-5-propyl-1,3-benzoxazole
• SMILES: C/N=C(\C)c1ccccc1C.CCC(N)c1ccc2[nH]ncc2c1Cl.CCCc1ccc2oc(-c3cnn(C)c3)nc2c1
• InChI: InChI=1S/C14H15N3O.C10H12ClN3.C10H13N/c1-3-4-10-5-6-13-12(7-10)16-14(18-13)11-8-15-17(2)9-11;1-2-8(12)6-3-4-9-7(10(6)11)5-13-14-9;1-8-6-4-5-7-10(8)9(2)11-3/h5-9H,3-4H2,1-2H3;3-5,8H,2,12H2,1H3,(H,13,14);4-7H,1-3H3/b;;11-9+
• InChIKey: FONWYJBLQCBYBV-XVAIETFDSA-N
• XLogP: 8.24
• TPSA: 110.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.20
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1H-indazol-5-yl)propan-1-amine;N-methyl-1-(2-methylphenyl)ethanimine;2-(1-methylpyrazol-4-yl)-5-propyl-1,3-benzoxazole?

The IUPAC name of 1-(4-chloro-1H-indazol-5-yl)propan-1-amine;N-methyl-1-(2-methylphenyl)ethanimine;2-(1-methylpyrazol-4-yl)-5-propyl-1,3-benzoxazole (CID 167446853) is 1-(4-chloro-1H-indazol-5-yl)propan-1-amine;N-methyl-1-(2-methylphenyl)ethanimine;2-(1-methylpyrazol-4-yl)-5-propyl-1,3-benzoxazole.

What is the SMILES notation for 1-(4-chloro-1H-indazol-5-yl)propan-1-amine;N-methyl-1-(2-methylphenyl)ethanimine;2-(1-methylpyrazol-4-yl)-5-propyl-1,3-benzoxazole?

The canonical SMILES for 1-(4-chloro-1H-indazol-5-yl)propan-1-amine;N-methyl-1-(2-methylphenyl)ethanimine;2-(1-methylpyrazol-4-yl)-5-propyl-1,3-benzoxazole is C/N=C(\C)c1ccccc1C.CCC(N)c1ccc2[nH]ncc2c1Cl.CCCc1ccc2oc(-c3cnn(C)c3)nc2c1.

What is the InChIKey of 1-(4-chloro-1H-indazol-5-yl)propan-1-amine;N-methyl-1-(2-methylphenyl)ethanimine;2-(1-methylpyrazol-4-yl)-5-propyl-1,3-benzoxazole?

The InChIKey is FONWYJBLQCBYBV-XVAIETFDSA-N. The full InChI is InChI=1S/C14H15N3O.C10H12ClN3.C10H13N/c1-3-4-10-5-6-13-12(7-10)16-14(18-13)11-8-15-17(2)9-11;1-2-8(12)6-3-4-9-7(10(6)11)5-13-14-9;1-8-6-4-5-7-10(8)9(2)11-3/h5-9H,3-4H2,1-2H3;3-5,8H,2,12H2,1H3,(H,13,14);4-7H,1-3H3/b;;11-9+.

What are the key properties of 1-(4-chloro-1H-indazol-5-yl)propan-1-amine;N-methyl-1-(2-methylphenyl)ethanimine;2-(1-methylpyrazol-4-yl)-5-propyl-1,3-benzoxazole?

1-(4-chloro-1H-indazol-5-yl)propan-1-amine;N-methyl-1-(2-methylphenyl)ethanimine;2-(1-methylpyrazol-4-yl)-5-propyl-1,3-benzoxazole has a molecular weight of 598.20 g/mol, XLogP of 8.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-1H-indazol-5-yl)propan-1-amine;N-methyl-1-(2-methylphenyl)ethanimine;2-(1-methylpyrazol-4-yl)-5-propyl-1,3-benzoxazole is sourced from PubChem (CID 167446853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).