N-[(Z)-[4-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2-chlorobenzamide

C29H21Cl3N4O — CID 6149943

About N-[(Z)-[4-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2-chlorobenzamide

N-[(Z)-[4-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2-chlorobenzamide (PubChem CID 6149943) has the molecular formula C29H21Cl3N4O and a molecular weight of 547.87 g/mol. Its IUPAC name is N-[(Z)-[4-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2-chlorobenzamide
• PubChem CID: 6149943
• Molecular Formula: C29H21Cl3N4O
• Molecular Weight: 547.87 g/mol
• Exact Mass: 546.08
• IUPAC Name: N-[(Z)-[4-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2-chlorobenzamide
• SMILES: O=C(N/N=C\c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2ccc(Cl)cc2)cc1)c1ccccc1Cl
• InChI: InChI=1S/C29H21Cl3N4O/c30-22-11-7-20(8-12-22)27-17-28(21-9-13-23(31)14-10-21)36(35-27)24-15-5-19(6-16-24)18-33-34-29(37)25-3-1-2-4-26(25)32/h1-16,18,28H,17H2,(H,34,37)/b33-18-
• InChIKey: PCFMWSKDBSRXFV-OHUYPAJKSA-N
• XLogP: 7.77
• TPSA: 57.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.87
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2-chlorobenzamide?

The IUPAC name of N-[(Z)-[4-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2-chlorobenzamide (CID 6149943) is N-[(Z)-[4-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2-chlorobenzamide.

What is the SMILES notation for N-[(Z)-[4-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2-chlorobenzamide?

The canonical SMILES for N-[(Z)-[4-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2-chlorobenzamide is O=C(N/N=C\c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2ccc(Cl)cc2)cc1)c1ccccc1Cl.

What is the InChIKey of N-[(Z)-[4-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2-chlorobenzamide?

The InChIKey is PCFMWSKDBSRXFV-OHUYPAJKSA-N. The full InChI is InChI=1S/C29H21Cl3N4O/c30-22-11-7-20(8-12-22)27-17-28(21-9-13-23(31)14-10-21)36(35-27)24-15-5-19(6-16-24)18-33-34-29(37)25-3-1-2-4-26(25)32/h1-16,18,28H,17H2,(H,34,37)/b33-18-.

What are the key properties of N-[(Z)-[4-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2-chlorobenzamide?

N-[(Z)-[4-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2-chlorobenzamide has a molecular weight of 547.87 g/mol, XLogP of 7.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2-chlorobenzamide is sourced from PubChem (CID 6149943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).