N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H18Cl2N4O3 — CID 55353079

About N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 55353079) has the molecular formula C21H18Cl2N4O3 and a molecular weight of 445.31 g/mol. Its IUPAC name is N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 55353079
• Molecular Formula: C21H18Cl2N4O3
• Molecular Weight: 445.31 g/mol
• Exact Mass: 444.08
• IUPAC Name: N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=N/NC(=O)C1COc2ccccc2O1
• InChI: InChI=1S/C21H18Cl2N4O3/c1-13-16(20(23)27(26-13)11-14-6-8-15(22)9-7-14)10-24-25-21(28)19-12-29-17-4-2-3-5-18(17)30-19/h2-10,19H,11-12H2,1H3,(H,25,28)/b24-10+
• InChIKey: HTMRVNJDCXDTSZ-YSURURNPSA-N
• XLogP: 3.84
• TPSA: 77.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.31
LogP ≤ 5	3.84
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)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 55353079) is N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=N/NC(=O)C1COc2ccccc2O1.

What is the InChIKey of N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is HTMRVNJDCXDTSZ-YSURURNPSA-N. The full InChI is InChI=1S/C21H18Cl2N4O3/c1-13-16(20(23)27(26-13)11-14-6-8-15(22)9-7-14)10-24-25-21(28)19-12-29-17-4-2-3-5-18(17)30-19/h2-10,19H,11-12H2,1H3,(H,25,28)/b24-10+.

What are the key properties of N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 445.31 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 55353079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).