N-[4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

C22H30N8O3 — CID 146047395

About N-[4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 146047395) has the molecular formula C22H30N8O3 and a molecular weight of 454.54 g/mol. Its IUPAC name is N-[4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
• PubChem CID: 146047395
• Molecular Formula: C22H30N8O3
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.24
• IUPAC Name: N-[4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
• SMILES: COc1c(NC2CC(NC(=O)C3CC3)NC3NN(C)C(=O)C23)cccc1-n1nc(C)c(C)n1
• InChI: InChI=1S/C22H30N8O3/c1-11-12(2)27-30(26-11)16-7-5-6-14(19(16)33-4)23-15-10-17(25-21(31)13-8-9-13)24-20-18(15)22(32)29(3)28-20/h5-7,13,15,17-18,20,23-24,28H,8-10H2,1-4H3,(H,25,31)
• InChIKey: WNGFLEBJABMIBD-UHFFFAOYSA-N
• XLogP: 0.44
• TPSA: 125.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (CID 146047395) is N-[4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is COc1c(NC2CC(NC(=O)C3CC3)NC3NN(C)C(=O)C23)cccc1-n1nc(C)c(C)n1.

What is the InChIKey of N-[4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?

The InChIKey is WNGFLEBJABMIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O3/c1-11-12(2)27-30(26-11)16-7-5-6-14(19(16)33-4)23-15-10-17(25-21(31)13-8-9-13)24-20-18(15)22(32)29(3)28-20/h5-7,13,15,17-18,20,23-24,28H,8-10H2,1-4H3,(H,25,31).

What are the key properties of N-[4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?

N-[4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 454.54 g/mol, XLogP of 0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(4,5-dimethyltriazol-2-yl)-2-methoxyanilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 146047395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).