N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2,4-dinitroaniline

C28H22N6O4 — CID 40905537

About N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2,4-dinitroaniline

N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2,4-dinitroaniline (PubChem CID 40905537) has the molecular formula C28H22N6O4 and a molecular weight of 506.52 g/mol. Its IUPAC name is N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2,4-dinitroaniline
• PubChem CID: 40905537
• Molecular Formula: C28H22N6O4
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.17
• IUPAC Name: N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2,4-dinitroaniline
• SMILES: O=[N+]([O-])c1ccc(N/N=C\c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H22N6O4/c35-33(36)24-15-16-25(28(17-24)34(37)38)30-29-19-20-11-13-23(14-12-20)32-27(22-9-5-2-6-10-22)18-26(31-32)21-7-3-1-4-8-21/h1-17,19,27,30H,18H2/b29-19-/t27-/m0/s1
• InChIKey: ILDDGKYCYKBCJY-QTMOJHABSA-N
• XLogP: 6.30
• TPSA: 126.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2,4-dinitroaniline?

The IUPAC name of N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2,4-dinitroaniline (CID 40905537) is N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2,4-dinitroaniline.

What is the SMILES notation for N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2,4-dinitroaniline?

The canonical SMILES for N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C\c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2,4-dinitroaniline?

The InChIKey is ILDDGKYCYKBCJY-QTMOJHABSA-N. The full InChI is InChI=1S/C28H22N6O4/c35-33(36)24-15-16-25(28(17-24)34(37)38)30-29-19-20-11-13-23(14-12-20)32-27(22-9-5-2-6-10-22)18-26(31-32)21-7-3-1-4-8-21/h1-17,19,27,30H,18H2/b29-19-/t27-/m0/s1.

What are the key properties of N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2,4-dinitroaniline?

N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 506.52 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 40905537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).