methyl 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

C26H27N5O2 — CID 147021563

About methyl 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

methyl 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 147021563) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is methyl 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
• PubChem CID: 147021563
• Molecular Formula: C26H27N5O2
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.22
• IUPAC Name: methyl 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
• SMILES: C=Nc1ccc(-c2cc(C(=O)OC)nc3c2c(C(C)C)nn3-c2cccc(N(C)C)c2)cc1
• InChI: InChI=1S/C26H27N5O2/c1-16(2)24-23-21(17-10-12-18(27-3)13-11-17)15-22(26(32)33-6)28-25(23)31(29-24)20-9-7-8-19(14-20)30(4)5/h7-16H,3H2,1-2,4-6H3
• InChIKey: AVUSOOXLLVUAMI-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 72.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?

The IUPAC name of methyl 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 147021563) is methyl 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

What is the SMILES notation for methyl 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?

The canonical SMILES for methyl 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is C=Nc1ccc(-c2cc(C(=O)OC)nc3c2c(C(C)C)nn3-c2cccc(N(C)C)c2)cc1.

What is the InChIKey of methyl 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?

The InChIKey is AVUSOOXLLVUAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-16(2)24-23-21(17-10-12-18(27-3)13-11-17)15-22(26(32)33-6)28-25(23)31(29-24)20-9-7-8-19(14-20)30(4)5/h7-16H,3H2,1-2,4-6H3.

What are the key properties of methyl 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?

methyl 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 441.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 147021563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).