N-[1-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxomethylidene)-2H-pyrazolo[4,3-c]pyridin-6-yl]cyclopropanecarboxamide

C21H19N7O3 — CID 176536976

About N-[1-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxomethylidene)-2H-pyrazolo[4,3-c]pyridin-6-yl]cyclopropanecarboxamide

N-[1-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxomethylidene)-2H-pyrazolo[4,3-c]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 176536976) has the molecular formula C21H19N7O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[1-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxomethylidene)-2H-pyrazolo[4,3-c]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[1-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxomethylidene)-2H-pyrazolo[4,3-c]pyridin-6-yl]cyclopropanecarboxamide
• PubChem CID: 176536976
• Molecular Formula: C21H19N7O3
• Molecular Weight: 417.43 g/mol
• Exact Mass: 417.15
• IUPAC Name: N-[1-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxomethylidene)-2H-pyrazolo[4,3-c]pyridin-6-yl]cyclopropanecarboxamide
• SMILES: COc1c(-c2ncn(C)n2)cccc1N1NC(=C=O)c2cnc(NC(=O)C3CC3)cc21
• InChI: InChI=1S/C21H19N7O3/c1-27-11-23-20(26-27)13-4-3-5-16(19(13)31-2)28-17-8-18(24-21(30)12-6-7-12)22-9-14(17)15(10-29)25-28/h3-5,8-9,11-12,25H,6-7H2,1-2H3,(H,22,24,30)
• InChIKey: KZVCKSKLPSOASF-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.43
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxomethylidene)-2H-pyrazolo[4,3-c]pyridin-6-yl]cyclopropanecarboxamide?

The IUPAC name of N-[1-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxomethylidene)-2H-pyrazolo[4,3-c]pyridin-6-yl]cyclopropanecarboxamide (CID 176536976) is N-[1-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxomethylidene)-2H-pyrazolo[4,3-c]pyridin-6-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[1-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxomethylidene)-2H-pyrazolo[4,3-c]pyridin-6-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[1-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxomethylidene)-2H-pyrazolo[4,3-c]pyridin-6-yl]cyclopropanecarboxamide is COc1c(-c2ncn(C)n2)cccc1N1NC(=C=O)c2cnc(NC(=O)C3CC3)cc21.

What is the InChIKey of N-[1-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxomethylidene)-2H-pyrazolo[4,3-c]pyridin-6-yl]cyclopropanecarboxamide?

The InChIKey is KZVCKSKLPSOASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3/c1-27-11-23-20(26-27)13-4-3-5-16(19(13)31-2)28-17-8-18(24-21(30)12-6-7-12)22-9-14(17)15(10-29)25-28/h3-5,8-9,11-12,25H,6-7H2,1-2H3,(H,22,24,30).

What are the key properties of N-[1-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxomethylidene)-2H-pyrazolo[4,3-c]pyridin-6-yl]cyclopropanecarboxamide?

N-[1-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxomethylidene)-2H-pyrazolo[4,3-c]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 417.43 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxomethylidene)-2H-pyrazolo[4,3-c]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 176536976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).