2-[3,5-dichloro-4-[4-[(4-fluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C23H12Cl2FN7O3 — CID 170929034

About 2-[3,5-dichloro-4-[4-[(4-fluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[4-[(4-fluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 170929034) has the molecular formula C23H12Cl2FN7O3 and a molecular weight of 524.30 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-[(4-fluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[4-[(4-fluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 170929034
• Molecular Formula: C23H12Cl2FN7O3
• Molecular Weight: 524.30 g/mol
• Exact Mass: 523.04
• IUPAC Name: 2-[3,5-dichloro-4-[4-[(4-fluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• SMILES: N#Cc1nn(-c2cc(Cl)c(-n3ncc4c3ccc(=O)n4Cc3ccc(F)cc3)c(Cl)c2)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H12Cl2FN7O3/c24-15-7-14(32-23(36)29-22(35)17(9-27)30-32)8-16(25)21(15)33-18-5-6-20(34)31(19(18)10-28-33)11-12-1-3-13(26)4-2-12/h1-8,10H,11H2,(H,29,35,36)
• InChIKey: BGEABACCJWAJMZ-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 131.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.30
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[3,5-dichloro-4-[4-[(4-fluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 170929034) is 2-[3,5-dichloro-4-[4-[(4-fluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

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

The canonical SMILES for 2-[3,5-dichloro-4-[4-[(4-fluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(-n3ncc4c3ccc(=O)n4Cc3ccc(F)cc3)c(Cl)c2)c(=O)[nH]c1=O.

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

The InChIKey is BGEABACCJWAJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl2FN7O3/c24-15-7-14(32-23(36)29-22(35)17(9-27)30-32)8-16(25)21(15)33-18-5-6-20(34)31(19(18)10-28-33)11-12-1-3-13(26)4-2-12/h1-8,10H,11H2,(H,29,35,36).

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

2-[3,5-dichloro-4-[4-[(4-fluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 524.30 g/mol, XLogP of 2.79, 4 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-fluorophenyl)methyl]-5-oxopyrazolo[4,5-b]pyridin-1-yl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 170929034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).