1-tert-butyl-N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

C25H32ClN5O3 — CID 55878029

About 1-tert-butyl-N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

1-tert-butyl-N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 55878029) has the molecular formula C25H32ClN5O3 and a molecular weight of 486.02 g/mol. Its IUPAC name is 1-tert-butyl-N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 55878029
• Molecular Formula: C25H32ClN5O3
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.22
• IUPAC Name: 1-tert-butyl-N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• SMILES: COCCNC(=O)c1ccc(NC(=O)c2cc(C(C)C)nc3c2c(C)nn3C(C)(C)C)cc1Cl
• InChI: InChI=1S/C25H32ClN5O3/c1-14(2)20-13-18(21-15(3)30-31(22(21)29-20)25(4,5)6)24(33)28-16-8-9-17(19(26)12-16)23(32)27-10-11-34-7/h8-9,12-14H,10-11H2,1-7H3,(H,27,32)(H,28,33)
• InChIKey: NPPGYTMQCAEKMC-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of 1-tert-butyl-N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 55878029) is 1-tert-butyl-N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is COCCNC(=O)c1ccc(NC(=O)c2cc(C(C)C)nc3c2c(C)nn3C(C)(C)C)cc1Cl.

What is the InChIKey of 1-tert-butyl-N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is NPPGYTMQCAEKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O3/c1-14(2)20-13-18(21-15(3)30-31(22(21)29-20)25(4,5)6)24(33)28-16-8-9-17(19(26)12-16)23(32)27-10-11-34-7/h8-9,12-14H,10-11H2,1-7H3,(H,27,32)(H,28,33).

What are the key properties of 1-tert-butyl-N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

1-tert-butyl-N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 486.02 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 55878029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).