4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline

C24H19ClN4O2 — CID 3493540

About 4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline

4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline (PubChem CID 3493540) has the molecular formula C24H19ClN4O2 and a molecular weight of 430.90 g/mol. Its IUPAC name is 4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline.

Molecular Properties

• Compound Name: 4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline
• PubChem CID: 3493540
• Molecular Formula: C24H19ClN4O2
• Molecular Weight: 430.90 g/mol
• Exact Mass: 430.12
• IUPAC Name: 4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline
• SMILES: Clc1ccc(NN=Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C24H19ClN4O2/c25-19-7-9-20(10-8-19)27-26-15-18-16-29(21-4-2-1-3-5-21)28-24(18)17-6-11-22-23(14-17)31-13-12-30-22/h1-11,14-16,27H,12-13H2
• InChIKey: QDSPNGXFMMGKJM-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 60.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.90
LogP ≤ 5	5.41
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 4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline?

The IUPAC name of 4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline (CID 3493540) is 4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline.

What is the SMILES notation for 4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline?

The canonical SMILES for 4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline is Clc1ccc(NN=Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of 4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline?

The InChIKey is QDSPNGXFMMGKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O2/c25-19-7-9-20(10-8-19)27-26-15-18-16-29(21-4-2-1-3-5-21)28-24(18)17-6-11-22-23(14-17)31-13-12-30-22/h1-11,14-16,27H,12-13H2.

What are the key properties of 4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline?

4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline has a molecular weight of 430.90 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline is sourced from PubChem (CID 3493540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).