N-[(Z)-[4-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide

C29H24ClN5O — CID 27273244

About N-[(Z)-[4-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide

N-[(Z)-[4-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide (PubChem CID 27273244) has the molecular formula C29H24ClN5O and a molecular weight of 494.00 g/mol. Its IUPAC name is N-[(Z)-[4-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide
• PubChem CID: 27273244
• Molecular Formula: C29H24ClN5O
• Molecular Weight: 494.00 g/mol
• Exact Mass: 493.17
• IUPAC Name: N-[(Z)-[4-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide
• SMILES: Cc1ccc(C2=NN(c3ccc(/C=N\NC(=O)c4ccncc4)cc3)[C@H](c3ccc(Cl)cc3)C2)cc1
• InChI: InChI=1S/C29H24ClN5O/c1-20-2-6-22(7-3-20)27-18-28(23-8-10-25(30)11-9-23)35(34-27)26-12-4-21(5-13-26)19-32-33-29(36)24-14-16-31-17-15-24/h2-17,19,28H,18H2,1H3,(H,33,36)/b32-19-/t28-/m0/s1
• InChIKey: XNLWPDXSNDIEQD-OTQJEQPISA-N
• XLogP: 6.16
• TPSA: 69.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.00
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide?

The IUPAC name of N-[(Z)-[4-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide (CID 27273244) is N-[(Z)-[4-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide.

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

The canonical SMILES for N-[(Z)-[4-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide is Cc1ccc(C2=NN(c3ccc(/C=N\NC(=O)c4ccncc4)cc3)[C@H](c3ccc(Cl)cc3)C2)cc1.

What is the InChIKey of N-[(Z)-[4-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide?

The InChIKey is XNLWPDXSNDIEQD-OTQJEQPISA-N. The full InChI is InChI=1S/C29H24ClN5O/c1-20-2-6-22(7-3-20)27-18-28(23-8-10-25(30)11-9-23)35(34-27)26-12-4-21(5-13-26)19-32-33-29(36)24-14-16-31-17-15-24/h2-17,19,28H,18H2,1H3,(H,33,36)/b32-19-/t28-/m0/s1.

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

N-[(Z)-[4-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 494.00 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 27273244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).