1-[3-[7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C26H32N6O2 — CID 121373476

About 1-[3-[7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373476) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[3-[7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 121373476
• Molecular Formula: C26H32N6O2
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.26
• IUPAC Name: 1-[3-[7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(N3CCCCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1
• InChI: InChI=1S/C26H32N6O2/c1-18(33)30-11-8-25-23(16-30)26(28-32(25)22-9-12-34-17-22)31-10-4-3-5-20-13-19(6-7-24(20)31)21-14-27-29(2)15-21/h6-7,13-15,22H,3-5,8-12,16-17H2,1-2H3/t22-/m0/s1
• InChIKey: BTSWVMKKTISTTJ-QFIPXVFZSA-N
• XLogP: 3.62
• TPSA: 68.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[3-[7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373476) is 1-[3-[7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[3-[7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[3-[7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(N3CCCCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1.

What is the InChIKey of 1-[3-[7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is BTSWVMKKTISTTJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-18(33)30-11-8-25-23(16-30)26(28-32(25)22-9-12-34-17-22)31-10-4-3-5-20-13-19(6-7-24(20)31)21-14-27-29(2)15-21/h6-7,13-15,22H,3-5,8-12,16-17H2,1-2H3/t22-/m0/s1.

What are the key properties of 1-[3-[7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[3-[7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 460.58 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-1-[(3S)-oxolan-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).