3-[1-[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroindol-5-yl]-2-amino-4-methyliminobut-2-enenitrile

C25H29N7O2 — CID 163678918

About 3-[1-[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroindol-5-yl]-2-amino-4-methyliminobut-2-enenitrile

3-[1-[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroindol-5-yl]-2-amino-4-methyliminobut-2-enenitrile (PubChem CID 163678918) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[1-[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroindol-5-yl]-2-amino-4-methyliminobut-2-enenitrile.

Molecular Properties

• Compound Name: 3-[1-[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroindol-5-yl]-2-amino-4-methyliminobut-2-enenitrile
• PubChem CID: 163678918
• Molecular Formula: C25H29N7O2
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.24
• IUPAC Name: 3-[1-[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroindol-5-yl]-2-amino-4-methyliminobut-2-enenitrile
• SMILES: C/N=C/C(=C(N)C#N)c1ccc2c(c1)CCN2c1nn(C2CCOC2)c2c1CN(C(C)=O)CC2
• InChI: InChI=1S/C25H29N7O2/c1-16(33)30-8-6-24-21(14-30)25(29-32(24)19-7-10-34-15-19)31-9-5-18-11-17(3-4-23(18)31)20(13-28-2)22(27)12-26/h3-4,11,13,19H,5-10,14-15,27H2,1-2H3/b22-20?,28-13+
• InChIKey: BVTNAYBGNSNLJG-OQVDSTBLSA-N
• XLogP: 2.34
• TPSA: 112.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroindol-5-yl]-2-amino-4-methyliminobut-2-enenitrile?

The IUPAC name of 3-[1-[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroindol-5-yl]-2-amino-4-methyliminobut-2-enenitrile (CID 163678918) is 3-[1-[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroindol-5-yl]-2-amino-4-methyliminobut-2-enenitrile.

What is the SMILES notation for 3-[1-[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroindol-5-yl]-2-amino-4-methyliminobut-2-enenitrile?

The canonical SMILES for 3-[1-[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroindol-5-yl]-2-amino-4-methyliminobut-2-enenitrile is C/N=C/C(=C(N)C#N)c1ccc2c(c1)CCN2c1nn(C2CCOC2)c2c1CN(C(C)=O)CC2.

What is the InChIKey of 3-[1-[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroindol-5-yl]-2-amino-4-methyliminobut-2-enenitrile?

The InChIKey is BVTNAYBGNSNLJG-OQVDSTBLSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-16(33)30-8-6-24-21(14-30)25(29-32(24)19-7-10-34-15-19)31-9-5-18-11-17(3-4-23(18)31)20(13-28-2)22(27)12-26/h3-4,11,13,19H,5-10,14-15,27H2,1-2H3/b22-20?,28-13+.

What are the key properties of 3-[1-[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroindol-5-yl]-2-amino-4-methyliminobut-2-enenitrile?

3-[1-[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroindol-5-yl]-2-amino-4-methyliminobut-2-enenitrile has a molecular weight of 459.55 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-acetyl-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,3-dihydroindol-5-yl]-2-amino-4-methyliminobut-2-enenitrile is sourced from PubChem (CID 163678918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).