N-[[4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]aniline

C29H25ClN4O — CID 4197734

About N-[[4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]aniline

N-[[4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]aniline (PubChem CID 4197734) has the molecular formula C29H25ClN4O and a molecular weight of 481.00 g/mol. Its IUPAC name is N-[[4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]aniline.

Molecular Properties

• Compound Name: N-[[4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]aniline
• PubChem CID: 4197734
• Molecular Formula: C29H25ClN4O
• Molecular Weight: 481.00 g/mol
• Exact Mass: 480.17
• IUPAC Name: N-[[4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]aniline
• SMILES: COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(C=NNc3ccccc3)cc2)cc1
• InChI: InChI=1S/C29H25ClN4O/c1-35-27-17-11-23(12-18-27)29-19-28(22-9-13-24(30)14-10-22)33-34(29)26-15-7-21(8-16-26)20-31-32-25-5-3-2-4-6-25/h2-18,20,29,32H,19H2,1H3
• InChIKey: BUXFVERAOILBGY-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 49.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.00
LogP ≤ 5	7.15
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-[[4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]aniline?

The IUPAC name of N-[[4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]aniline (CID 4197734) is N-[[4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]aniline.

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

The canonical SMILES for N-[[4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]aniline is COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccc(C=NNc3ccccc3)cc2)cc1.

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

The InChIKey is BUXFVERAOILBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O/c1-35-27-17-11-23(12-18-27)29-19-28(22-9-13-24(30)14-10-22)33-34(29)26-15-7-21(8-16-26)20-31-32-25-5-3-2-4-6-25/h2-18,20,29,32H,19H2,1H3.

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

N-[[4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]aniline has a molecular weight of 481.00 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]aniline is sourced from PubChem (CID 4197734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).