N-[(E)-[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-3-carboxamide

C29H25N5O2 — CID 5335944

About N-[(E)-[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-3-carboxamide

N-[(E)-[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-3-carboxamide (PubChem CID 5335944) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[(E)-[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-3-carboxamide
• PubChem CID: 5335944
• Molecular Formula: C29H25N5O2
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.20
• IUPAC Name: N-[(E)-[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-3-carboxamide
• SMILES: COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(/C=N/NC(=O)c3cccnc3)cc2)cc1
• InChI: InChI=1S/C29H25N5O2/c1-36-26-15-11-23(12-16-26)28-18-27(22-6-3-2-4-7-22)33-34(28)25-13-9-21(10-14-25)19-31-32-29(35)24-8-5-17-30-20-24/h2-17,19-20,28H,18H2,1H3,(H,32,35)/b31-19+
• InChIKey: MDMKDMDMGVTKQP-ZCTHSVRISA-N
• XLogP: 5.21
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(E)-[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-3-carboxamide?

The IUPAC name of N-[(E)-[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-3-carboxamide (CID 5335944) is N-[(E)-[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-3-carboxamide.

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

The canonical SMILES for N-[(E)-[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-3-carboxamide is COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(/C=N/NC(=O)c3cccnc3)cc2)cc1.

What is the InChIKey of N-[(E)-[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-3-carboxamide?

The InChIKey is MDMKDMDMGVTKQP-ZCTHSVRISA-N. The full InChI is InChI=1S/C29H25N5O2/c1-36-26-15-11-23(12-16-26)28-18-27(22-6-3-2-4-7-22)33-34(28)25-13-9-21(10-14-25)19-31-32-29(35)24-8-5-17-30-20-24/h2-17,19-20,28H,18H2,1H3,(H,32,35)/b31-19+.

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

N-[(E)-[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 5335944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).