5-(6-chloro-5-nitropyrimidin-4-yl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

C16H12Cl2N6O2 — CID 108771592

About 5-(6-chloro-5-nitropyrimidin-4-yl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

5-(6-chloro-5-nitropyrimidin-4-yl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 108771592) has the molecular formula C16H12Cl2N6O2 and a molecular weight of 391.22 g/mol. Its IUPAC name is 5-(6-chloro-5-nitropyrimidin-4-yl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

• Compound Name: 5-(6-chloro-5-nitropyrimidin-4-yl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
• PubChem CID: 108771592
• Molecular Formula: C16H12Cl2N6O2
• Molecular Weight: 391.22 g/mol
• Exact Mass: 390.04
• IUPAC Name: 5-(6-chloro-5-nitropyrimidin-4-yl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
• SMILES: O=[N+]([O-])c1c(Cl)ncnc1N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1
• InChI: InChI=1S/C16H12Cl2N6O2/c17-10-3-1-2-9(6-10)13-11-7-23(5-4-12(11)21-22-13)16-14(24(25)26)15(18)19-8-20-16/h1-3,6,8H,4-5,7H2,(H,21,22)
• InChIKey: ZRMROZCKQKGTPA-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 100.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.22
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-5-nitropyrimidin-4-yl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?

The IUPAC name of 5-(6-chloro-5-nitropyrimidin-4-yl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 108771592) is 5-(6-chloro-5-nitropyrimidin-4-yl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

What is the SMILES notation for 5-(6-chloro-5-nitropyrimidin-4-yl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?

The canonical SMILES for 5-(6-chloro-5-nitropyrimidin-4-yl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is O=[N+]([O-])c1c(Cl)ncnc1N1CCc2[nH]nc(-c3cccc(Cl)c3)c2C1.

What is the InChIKey of 5-(6-chloro-5-nitropyrimidin-4-yl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?

The InChIKey is ZRMROZCKQKGTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N6O2/c17-10-3-1-2-9(6-10)13-11-7-23(5-4-12(11)21-22-13)16-14(24(25)26)15(18)19-8-20-16/h1-3,6,8H,4-5,7H2,(H,21,22).

What are the key properties of 5-(6-chloro-5-nitropyrimidin-4-yl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?

5-(6-chloro-5-nitropyrimidin-4-yl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 391.22 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-chloro-5-nitropyrimidin-4-yl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 108771592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).