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

C24H15Cl2N7O4 — CID 170929114

About 2-[3,5-dichloro-4-[4-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione (PubChem CID 170929114) has the molecular formula C24H15Cl2N7O4 and a molecular weight of 536.34 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione
• PubChem CID: 170929114
• Molecular Formula: C24H15Cl2N7O4
• Molecular Weight: 536.34 g/mol
• Exact Mass: 535.06
• IUPAC Name: 2-[3,5-dichloro-4-[4-[(4-methoxyphenyl)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)n4Cc3ccc(OC)cc3)c(Cl)c2)c(=O)[nH]c1=O
• InChI: InChI=1S/C24H15Cl2N7O4/c1-27-22-23(35)29-24(36)32(30-22)14-9-16(25)21(17(26)10-14)33-18-7-8-20(34)31(19(18)11-28-33)12-13-3-5-15(37-2)6-4-13/h3-11H,12H2,2H3,(H,29,35,36)
• InChIKey: LODBOGXSUJDBGB-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 121.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.34
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione (CID 170929114) is 2-[3,5-dichloro-4-[4-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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)n4Cc3ccc(OC)cc3)c(Cl)c2)c(=O)[nH]c1=O.

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

The InChIKey is LODBOGXSUJDBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2N7O4/c1-27-22-23(35)29-24(36)32(30-22)14-9-16(25)21(17(26)10-14)33-18-7-8-20(34)31(19(18)11-28-33)12-13-3-5-15(37-2)6-4-13/h3-11H,12H2,2H3,(H,29,35,36).

What are the key properties of 2-[3,5-dichloro-4-[4-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione has a molecular weight of 536.34 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[4-[(4-methoxyphenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-6-isocyano-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 170929114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).