4-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide

C17H11Cl5N6O — CID 3952335

About 4-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide

4-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide (PubChem CID 3952335) has the molecular formula C17H11Cl5N6O and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
• PubChem CID: 3952335
• Molecular Formula: C17H11Cl5N6O
• Molecular Weight: 492.58 g/mol
• Exact Mass: 489.94
• IUPAC Name: 4-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
• SMILES: Cc1nn(-c2cccc(Cl)c2)c(Cl)c1C=NNC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
• InChI: InChI=1S/C17H11Cl5N6O/c1-7-10(16(22)28(27-7)9-4-2-3-8(18)5-9)6-24-26-17(29)14-11(19)13(23)12(20)15(21)25-14/h2-6H,1H3,(H2,23,25)(H,26,29)
• InChIKey: XQCRAWSUDPCJHT-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 98.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide?

The IUPAC name of 4-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide (CID 3952335) is 4-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide.

What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide?

The canonical SMILES for 4-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide is Cc1nn(-c2cccc(Cl)c2)c(Cl)c1C=NNC(=O)c1nc(Cl)c(Cl)c(N)c1Cl.

What is the InChIKey of 4-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide?

The InChIKey is XQCRAWSUDPCJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl5N6O/c1-7-10(16(22)28(27-7)9-4-2-3-8(18)5-9)6-24-26-17(29)14-11(19)13(23)12(20)15(21)25-14/h2-6H,1H3,(H2,23,25)(H,26,29).

What are the key properties of 4-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide?

4-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3,5,6-trichloro-N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide is sourced from PubChem (CID 3952335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).