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

C30H27N5O3 — CID 3774407

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

N-[[4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide (PubChem CID 3774407) has the molecular formula C30H27N5O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[[4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide
• PubChem CID: 3774407
• Molecular Formula: C30H27N5O3
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.21
• IUPAC Name: N-[[4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide
• SMILES: COc1ccc(C2=NN(c3ccc(C=NNC(=O)c4ccncc4)cc3)C(c3ccc(OC)cc3)C2)cc1
• InChI: InChI=1S/C30H27N5O3/c1-37-26-11-5-22(6-12-26)28-19-29(23-7-13-27(38-2)14-8-23)35(34-28)25-9-3-21(4-10-25)20-32-33-30(36)24-15-17-31-18-16-24/h3-18,20,29H,19H2,1-2H3,(H,33,36)
• InChIKey: RLZIYVJOBXGXJW-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-[[4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide (CID 3774407) is N-[[4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide.

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

The canonical SMILES for N-[[4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide is COc1ccc(C2=NN(c3ccc(C=NNC(=O)c4ccncc4)cc3)C(c3ccc(OC)cc3)C2)cc1.

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

The InChIKey is RLZIYVJOBXGXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3/c1-37-26-11-5-22(6-12-26)28-19-29(23-7-13-27(38-2)14-8-23)35(34-28)25-9-3-21(4-10-25)20-32-33-30(36)24-15-17-31-18-16-24/h3-18,20,29H,19H2,1-2H3,(H,33,36).

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

N-[[4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 3774407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).