ethyl 3-[4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylate

C26H26ClN7O3 — CID 91826355

About ethyl 3-[4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylate

ethyl 3-[4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 91826355) has the molecular formula C26H26ClN7O3 and a molecular weight of 519.99 g/mol. Its IUPAC name is ethyl 3-[4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylate
• PubChem CID: 91826355
• Molecular Formula: C26H26ClN7O3
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.18
• IUPAC Name: ethyl 3-[4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylate
• SMILES: CCOC(=O)N1CC(n2nc(C)c3c2C(=O)N(c2cc(C)c4nnc(C)n4c2)C3c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C26H26ClN7O3/c1-5-37-26(36)31-11-20(12-31)34-23-21(15(3)30-34)22(17-6-8-18(27)9-7-17)33(25(23)35)19-10-14(2)24-29-28-16(4)32(24)13-19/h6-10,13,20,22H,5,11-12H2,1-4H3
• InChIKey: UBXNLHDUJFHNDS-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 97.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.99
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylate?

The IUPAC name of ethyl 3-[4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylate (CID 91826355) is ethyl 3-[4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for ethyl 3-[4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylate?

The canonical SMILES for ethyl 3-[4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylate is CCOC(=O)N1CC(n2nc(C)c3c2C(=O)N(c2cc(C)c4nnc(C)n4c2)C3c2ccc(Cl)cc2)C1.

What is the InChIKey of ethyl 3-[4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylate?

The InChIKey is UBXNLHDUJFHNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O3/c1-5-37-26(36)31-11-20(12-31)34-23-21(15(3)30-34)22(17-6-8-18(27)9-7-17)33(25(23)35)19-10-14(2)24-29-28-16(4)32(24)13-19/h6-10,13,20,22H,5,11-12H2,1-4H3.

What are the key properties of ethyl 3-[4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylate?

ethyl 3-[4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 519.99 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 91826355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).