N-[3-[4-[[(Z,2E)-2-ethylidene-3-(4-nitrophenyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide

C30H27N5O4 — CID 170596504

About N-[3-[4-[[(Z,2E)-2-ethylidene-3-(4-nitrophenyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide

N-[3-[4-[[(Z,2E)-2-ethylidene-3-(4-nitrophenyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide (PubChem CID 170596504) has the molecular formula C30H27N5O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is N-[3-[4-[[(Z,2E)-2-ethylidene-3-(4-nitrophenyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-[[(Z,2E)-2-ethylidene-3-(4-nitrophenyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide
• PubChem CID: 170596504
• Molecular Formula: C30H27N5O4
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.21
• IUPAC Name: N-[3-[4-[[(Z,2E)-2-ethylidene-3-(4-nitrophenyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide
• SMILES: C/C=C(C(=C/C)\C(=O)Nc1ccc(-c2cc(NC(=O)c3ccccc3)n(C)n2)cc1)/c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H27N5O4/c1-4-25(20-13-17-24(18-14-20)35(38)39)26(5-2)30(37)31-23-15-11-21(12-16-23)27-19-28(34(3)33-27)32-29(36)22-9-7-6-8-10-22/h4-19H,1-3H3,(H,31,37)(H,32,36)/b25-4-,26-5+
• InChIKey: LASABQWFFHJFIB-WNSGTPROSA-N
• XLogP: 6.24
• TPSA: 119.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(Z,2E)-2-ethylidene-3-(4-nitrophenyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide?

The IUPAC name of N-[3-[4-[[(Z,2E)-2-ethylidene-3-(4-nitrophenyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide (CID 170596504) is N-[3-[4-[[(Z,2E)-2-ethylidene-3-(4-nitrophenyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide.

What is the SMILES notation for N-[3-[4-[[(Z,2E)-2-ethylidene-3-(4-nitrophenyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide?

The canonical SMILES for N-[3-[4-[[(Z,2E)-2-ethylidene-3-(4-nitrophenyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide is C/C=C(C(=C/C)\C(=O)Nc1ccc(-c2cc(NC(=O)c3ccccc3)n(C)n2)cc1)/c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[3-[4-[[(Z,2E)-2-ethylidene-3-(4-nitrophenyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide?

The InChIKey is LASABQWFFHJFIB-WNSGTPROSA-N. The full InChI is InChI=1S/C30H27N5O4/c1-4-25(20-13-17-24(18-14-20)35(38)39)26(5-2)30(37)31-23-15-11-21(12-16-23)27-19-28(34(3)33-27)32-29(36)22-9-7-6-8-10-22/h4-19H,1-3H3,(H,31,37)(H,32,36)/b25-4-,26-5+.

What are the key properties of N-[3-[4-[[(Z,2E)-2-ethylidene-3-(4-nitrophenyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide?

N-[3-[4-[[(Z,2E)-2-ethylidene-3-(4-nitrophenyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide has a molecular weight of 521.58 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[(Z,2E)-2-ethylidene-3-(4-nitrophenyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 170596504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).