4-(4-chlorophenyl)-5-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)-1-(2-methoxy-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one

C25H21ClN8O2 — CID 86292969

About 4-(4-chlorophenyl)-5-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)-1-(2-methoxy-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one

4-(4-chlorophenyl)-5-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)-1-(2-methoxy-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 86292969) has the molecular formula C25H21ClN8O2 and a molecular weight of 500.95 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)-1-(2-methoxy-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-5-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)-1-(2-methoxy-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 86292969
• Molecular Formula: C25H21ClN8O2
• Molecular Weight: 500.95 g/mol
• Exact Mass: 500.15
• IUPAC Name: 4-(4-chlorophenyl)-5-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)-1-(2-methoxy-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
• SMILES: COc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c3nnn(C)c3n1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C25H21ClN8O2/c1-13-12-18(28-23-20(13)29-31-32(23)3)33-21(15-7-9-16(26)10-8-15)19-14(2)30-34(22(19)25(33)35)17-6-5-11-27-24(17)36-4/h5-12,21H,1-4H3
• InChIKey: DHQSSAHSRGVRJY-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 103.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.95
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)-1-(2-methoxy-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 4-(4-chlorophenyl)-5-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)-1-(2-methoxy-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 86292969) is 4-(4-chlorophenyl)-5-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)-1-(2-methoxy-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 4-(4-chlorophenyl)-5-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)-1-(2-methoxy-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 4-(4-chlorophenyl)-5-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)-1-(2-methoxy-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one is COc1ncccc1-n1nc(C)c2c1C(=O)N(c1cc(C)c3nnn(C)c3n1)C2c1ccc(Cl)cc1.

What is the InChIKey of 4-(4-chlorophenyl)-5-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)-1-(2-methoxy-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is DHQSSAHSRGVRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN8O2/c1-13-12-18(28-23-20(13)29-31-32(23)3)33-21(15-7-9-16(26)10-8-15)19-14(2)30-34(22(19)25(33)35)17-6-5-11-27-24(17)36-4/h5-12,21H,1-4H3.

What are the key properties of 4-(4-chlorophenyl)-5-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)-1-(2-methoxy-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one?

4-(4-chlorophenyl)-5-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)-1-(2-methoxy-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 500.95 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-5-(3,7-dimethyltriazolo[4,5-b]pyridin-5-yl)-1-(2-methoxy-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 86292969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).