N-cyclohexyl-1-(4-nitrophenyl)-5-[1-(4-nitrophenyl)-3-phenyl-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]-3-phenylpyrazol-4-amine

C40H40N8O4 — CID 11083020

About N-cyclohexyl-1-(4-nitrophenyl)-5-[1-(4-nitrophenyl)-3-phenyl-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]-3-phenylpyrazol-4-amine

N-cyclohexyl-1-(4-nitrophenyl)-5-[1-(4-nitrophenyl)-3-phenyl-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]-3-phenylpyrazol-4-amine (PubChem CID 11083020) has the molecular formula C40H40N8O4 and a molecular weight of 696.81 g/mol. Its IUPAC name is N-cyclohexyl-1-(4-nitrophenyl)-5-[1-(4-nitrophenyl)-3-phenyl-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]-3-phenylpyrazol-4-amine.

Molecular Properties

• Compound Name: N-cyclohexyl-1-(4-nitrophenyl)-5-[1-(4-nitrophenyl)-3-phenyl-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]-3-phenylpyrazol-4-amine
• PubChem CID: 11083020
• Molecular Formula: C40H40N8O4
• Molecular Weight: 696.81 g/mol
• Exact Mass: 696.32
• IUPAC Name: N-cyclohexyl-1-(4-nitrophenyl)-5-[1-(4-nitrophenyl)-3-phenyl-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]-3-phenylpyrazol-4-amine
• SMILES: O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N(c3c(NC4CCCCC4)c(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)C23CCCCC3)cc1
• InChI: InChI=1S/C40H40N8O4/c49-47(50)34-23-19-32(20-24-34)45-39(37(41-31-17-9-3-10-18-31)36(42-45)29-13-5-1-6-14-29)44-38(30-15-7-2-8-16-30)43-46(40(44)27-11-4-12-28-40)33-21-25-35(26-22-33)48(51)52/h1-2,5-8,13-16,19-26,31,41H,3-4,9-12,17-18,27-28H2
• InChIKey: MVNYBLQGFJVMRF-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 134.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.81
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-(4-nitrophenyl)-5-[1-(4-nitrophenyl)-3-phenyl-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]-3-phenylpyrazol-4-amine?

The IUPAC name of N-cyclohexyl-1-(4-nitrophenyl)-5-[1-(4-nitrophenyl)-3-phenyl-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]-3-phenylpyrazol-4-amine (CID 11083020) is N-cyclohexyl-1-(4-nitrophenyl)-5-[1-(4-nitrophenyl)-3-phenyl-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]-3-phenylpyrazol-4-amine.

What is the SMILES notation for N-cyclohexyl-1-(4-nitrophenyl)-5-[1-(4-nitrophenyl)-3-phenyl-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]-3-phenylpyrazol-4-amine?

The canonical SMILES for N-cyclohexyl-1-(4-nitrophenyl)-5-[1-(4-nitrophenyl)-3-phenyl-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]-3-phenylpyrazol-4-amine is O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)N(c3c(NC4CCCCC4)c(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)C23CCCCC3)cc1.

What is the InChIKey of N-cyclohexyl-1-(4-nitrophenyl)-5-[1-(4-nitrophenyl)-3-phenyl-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]-3-phenylpyrazol-4-amine?

The InChIKey is MVNYBLQGFJVMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N8O4/c49-47(50)34-23-19-32(20-24-34)45-39(37(41-31-17-9-3-10-18-31)36(42-45)29-13-5-1-6-14-29)44-38(30-15-7-2-8-16-30)43-46(40(44)27-11-4-12-28-40)33-21-25-35(26-22-33)48(51)52/h1-2,5-8,13-16,19-26,31,41H,3-4,9-12,17-18,27-28H2.

What are the key properties of N-cyclohexyl-1-(4-nitrophenyl)-5-[1-(4-nitrophenyl)-3-phenyl-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]-3-phenylpyrazol-4-amine?

N-cyclohexyl-1-(4-nitrophenyl)-5-[1-(4-nitrophenyl)-3-phenyl-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]-3-phenylpyrazol-4-amine has a molecular weight of 696.81 g/mol, XLogP of 9.45, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-1-(4-nitrophenyl)-5-[1-(4-nitrophenyl)-3-phenyl-1,2,4-triazaspiro[4.5]dec-2-en-4-yl]-3-phenylpyrazol-4-amine is sourced from PubChem (CID 11083020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).