6-cyclopropyl-3-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

C29H31N5O4 — CID 17026609

About 6-cyclopropyl-3-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

6-cyclopropyl-3-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 17026609) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 6-cyclopropyl-3-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 6-cyclopropyl-3-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 17026609
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: 6-cyclopropyl-3-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• SMILES: Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3cc(C4CC4)nc4c3c(C)nn4C(C)C)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C29H31N5O4/c1-15(2)33-28-27(19(6)32-33)24(14-25(31-28)20-7-8-20)29(35)30-21-11-22(34(36)37)13-23(12-21)38-26-10-16(3)9-17(4)18(26)5/h9-15,20H,7-8H2,1-6H3,(H,30,35)
• InChIKey: DJAZKURCIUKRDX-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of 6-cyclopropyl-3-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 17026609) is 6-cyclopropyl-3-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for 6-cyclopropyl-3-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for 6-cyclopropyl-3-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3cc(C4CC4)nc4c3c(C)nn4C(C)C)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 6-cyclopropyl-3-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is DJAZKURCIUKRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-15(2)33-28-27(19(6)32-33)24(14-25(31-28)20-7-8-20)29(35)30-21-11-22(34(36)37)13-23(12-21)38-26-10-16(3)9-17(4)18(26)5/h9-15,20H,7-8H2,1-6H3,(H,30,35).

What are the key properties of 6-cyclopropyl-3-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

6-cyclopropyl-3-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-3-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 17026609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).