2-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one

C21H24N4O2 — CID 53165298

About 2-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one

2-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 53165298) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one.

Molecular Properties

• Compound Name: 2-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
• PubChem CID: 53165298
• Molecular Formula: C21H24N4O2
• Molecular Weight: 364.45 g/mol
• Exact Mass: 364.19
• IUPAC Name: 2-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
• SMILES: O=C1NCCCn2nc(C3CCN(C(=O)/C=C/c4ccccc4)CC3)cc21
• InChI: InChI=1S/C21H24N4O2/c26-20(8-7-16-5-2-1-3-6-16)24-13-9-17(10-14-24)18-15-19-21(27)22-11-4-12-25(19)23-18/h1-3,5-8,15,17H,4,9-14H2,(H,22,27)/b8-7+
• InChIKey: UZCFNAFONXLZNA-BQYQJAHWSA-N
• XLogP: 2.44
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.45
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?

The IUPAC name of 2-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one (CID 53165298) is 2-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one.

What is the SMILES notation for 2-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?

The canonical SMILES for 2-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one is O=C1NCCCn2nc(C3CCN(C(=O)/C=C/c4ccccc4)CC3)cc21.

What is the InChIKey of 2-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?

The InChIKey is UZCFNAFONXLZNA-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H24N4O2/c26-20(8-7-16-5-2-1-3-6-16)24-13-9-17(10-14-24)18-15-19-21(27)22-11-4-12-25(19)23-18/h1-3,5-8,15,17H,4,9-14H2,(H,22,27)/b8-7+.

What are the key properties of 2-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one?

2-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 364.45 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 53165298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).