5-(1,3-benzodioxol-5-yl)-1-(2,5-dichlorophenyl)-3-methylpyrazole;N,N'-diamino-2-(3-chlorophenyl)propanimidamide

C26H25Cl3N6O2 — CID 142987607

About 5-(1,3-benzodioxol-5-yl)-1-(2,5-dichlorophenyl)-3-methylpyrazole;N,N'-diamino-2-(3-chlorophenyl)propanimidamide

5-(1,3-benzodioxol-5-yl)-1-(2,5-dichlorophenyl)-3-methylpyrazole;N,N'-diamino-2-(3-chlorophenyl)propanimidamide (PubChem CID 142987607) has the molecular formula C26H25Cl3N6O2 and a molecular weight of 559.89 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-(2,5-dichlorophenyl)-3-methylpyrazole;N,N'-diamino-2-(3-chlorophenyl)propanimidamide.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-1-(2,5-dichlorophenyl)-3-methylpyrazole;N,N'-diamino-2-(3-chlorophenyl)propanimidamide
• PubChem CID: 142987607
• Molecular Formula: C26H25Cl3N6O2
• Molecular Weight: 559.89 g/mol
• Exact Mass: 558.11
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-1-(2,5-dichlorophenyl)-3-methylpyrazole;N,N'-diamino-2-(3-chlorophenyl)propanimidamide
• SMILES: CC(/C(=N/N)NN)c1cccc(Cl)c1.Cc1cc(-c2ccc3c(c2)OCO3)n(-c2cc(Cl)ccc2Cl)n1
• InChI: InChI=1S/C17H12Cl2N2O2.C9H13ClN4/c1-10-6-14(11-2-5-16-17(7-11)23-9-22-16)21(20-10)15-8-12(18)3-4-13(15)19;1-6(9(13-11)14-12)7-3-2-4-8(10)5-7/h2-8H,9H2,1H3;2-6H,11-12H2,1H3,(H,13,14)
• InChIKey: TYSXMYJZRCQCQW-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 112.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.89
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(2,5-dichlorophenyl)-3-methylpyrazole;N,N'-diamino-2-(3-chlorophenyl)propanimidamide?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-(2,5-dichlorophenyl)-3-methylpyrazole;N,N'-diamino-2-(3-chlorophenyl)propanimidamide (CID 142987607) is 5-(1,3-benzodioxol-5-yl)-1-(2,5-dichlorophenyl)-3-methylpyrazole;N,N'-diamino-2-(3-chlorophenyl)propanimidamide.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-(2,5-dichlorophenyl)-3-methylpyrazole;N,N'-diamino-2-(3-chlorophenyl)propanimidamide?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-(2,5-dichlorophenyl)-3-methylpyrazole;N,N'-diamino-2-(3-chlorophenyl)propanimidamide is CC(/C(=N/N)NN)c1cccc(Cl)c1.Cc1cc(-c2ccc3c(c2)OCO3)n(-c2cc(Cl)ccc2Cl)n1.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-(2,5-dichlorophenyl)-3-methylpyrazole;N,N'-diamino-2-(3-chlorophenyl)propanimidamide?

The InChIKey is TYSXMYJZRCQCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O2.C9H13ClN4/c1-10-6-14(11-2-5-16-17(7-11)23-9-22-16)21(20-10)15-8-12(18)3-4-13(15)19;1-6(9(13-11)14-12)7-3-2-4-8(10)5-7/h2-8H,9H2,1H3;2-6H,11-12H2,1H3,(H,13,14).

What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-(2,5-dichlorophenyl)-3-methylpyrazole;N,N'-diamino-2-(3-chlorophenyl)propanimidamide?

5-(1,3-benzodioxol-5-yl)-1-(2,5-dichlorophenyl)-3-methylpyrazole;N,N'-diamino-2-(3-chlorophenyl)propanimidamide has a molecular weight of 559.89 g/mol, XLogP of 6.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-1-(2,5-dichlorophenyl)-3-methylpyrazole;N,N'-diamino-2-(3-chlorophenyl)propanimidamide is sourced from PubChem (CID 142987607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).