4-(4-chloro-2-fluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-(2-methoxyphenyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one

C27H22ClFN6O2 — CID 91826380

About 4-(4-chloro-2-fluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-(2-methoxyphenyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one

4-(4-chloro-2-fluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-(2-methoxyphenyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 91826380) has the molecular formula C27H22ClFN6O2 and a molecular weight of 516.96 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-(2-methoxyphenyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-chloro-2-fluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-(2-methoxyphenyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 91826380
• Molecular Formula: C27H22ClFN6O2
• Molecular Weight: 516.96 g/mol
• Exact Mass: 516.15
• IUPAC Name: 4-(4-chloro-2-fluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-(2-methoxyphenyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
• SMILES: COc1ccccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3c1)C2c1ccc(Cl)cc1F
• InChI: InChI=1S/C27H22ClFN6O2/c1-14-11-18(13-33-16(3)30-31-26(14)33)34-24(19-10-9-17(28)12-20(19)29)23-15(2)32-35(25(23)27(34)36)21-7-5-6-8-22(21)37-4/h5-13,24H,1-4H3
• InChIKey: RKZATRLAMOOMLN-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 77.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.96
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-(2-methoxyphenyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-chloro-2-fluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-(2-methoxyphenyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 91826380) is 4-(4-chloro-2-fluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-(2-methoxyphenyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-(2-methoxyphenyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-(2-methoxyphenyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one is COc1ccccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3c1)C2c1ccc(Cl)cc1F.

What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-(2-methoxyphenyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is RKZATRLAMOOMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN6O2/c1-14-11-18(13-33-16(3)30-31-26(14)33)34-24(19-10-9-17(28)12-20(19)29)23-15(2)32-35(25(23)27(34)36)21-7-5-6-8-22(21)37-4/h5-13,24H,1-4H3.

What are the key properties of 4-(4-chloro-2-fluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-(2-methoxyphenyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?

4-(4-chloro-2-fluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-(2-methoxyphenyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 516.96 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-2-fluorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-(2-methoxyphenyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 91826380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).