2-[3,5-dichloro-4-[4-[(2-chlorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione

C23H12Cl3N7O3 — CID 170928975

About 2-[3,5-dichloro-4-[4-[(2-chlorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[4-[(2-chlorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione (PubChem CID 170928975) has the molecular formula C23H12Cl3N7O3 and a molecular weight of 540.75 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-[(2-chlorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[4-[(2-chlorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
• PubChem CID: 170928975
• Molecular Formula: C23H12Cl3N7O3
• Molecular Weight: 540.75 g/mol
• Exact Mass: 539.01
• IUPAC Name: 2-[3,5-dichloro-4-[4-[(2-chlorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
• SMILES: [C-]#[N+]c1nn(-c2cc(Cl)c(-n3ncc4c3ccc(=O)n4Cc3ccccc3Cl)c(Cl)c2)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H12Cl3N7O3/c1-27-21-22(35)29-23(36)32(30-21)13-8-15(25)20(16(26)9-13)33-17-6-7-19(34)31(18(17)10-28-33)11-12-4-2-3-5-14(12)24/h2-10H,11H2,(H,29,35,36)
• InChIKey: UAQPOXNXFCUYDN-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 111.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-[(2-chlorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione?

The IUPAC name of 2-[3,5-dichloro-4-[4-[(2-chlorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione (CID 170928975) is 2-[3,5-dichloro-4-[4-[(2-chlorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione.

What is the SMILES notation for 2-[3,5-dichloro-4-[4-[(2-chlorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione?

The canonical SMILES for 2-[3,5-dichloro-4-[4-[(2-chlorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione is [C-]#[N+]c1nn(-c2cc(Cl)c(-n3ncc4c3ccc(=O)n4Cc3ccccc3Cl)c(Cl)c2)c(=O)[nH]c1=O.

What is the InChIKey of 2-[3,5-dichloro-4-[4-[(2-chlorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione?

The InChIKey is UAQPOXNXFCUYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl3N7O3/c1-27-21-22(35)29-23(36)32(30-21)13-8-15(25)20(16(26)9-13)33-17-6-7-19(34)31(18(17)10-28-33)11-12-4-2-3-5-14(12)24/h2-10H,11H2,(H,29,35,36).

What are the key properties of 2-[3,5-dichloro-4-[4-[(2-chlorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione?

2-[3,5-dichloro-4-[4-[(2-chlorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione has a molecular weight of 540.75 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[4-[(2-chlorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 170928975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).