1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenoxypropan-1-one

C19H26N4O2 — CID 124818117

About 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenoxypropan-1-one

1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenoxypropan-1-one (PubChem CID 124818117) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenoxypropan-1-one.

Molecular Properties

• Compound Name: 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenoxypropan-1-one
• PubChem CID: 124818117
• Molecular Formula: C19H26N4O2
• Molecular Weight: 342.44 g/mol
• Exact Mass: 342.21
• IUPAC Name: 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenoxypropan-1-one
• SMILES: CN(C)C[C@@H]1CN(C(=O)CCOc2ccccc2)Cc2ccnn2C1
• InChI: InChI=1S/C19H26N4O2/c1-21(2)12-16-13-22(15-17-8-10-20-23(17)14-16)19(24)9-11-25-18-6-4-3-5-7-18/h3-8,10,16H,9,11-15H2,1-2H3/t16-/m1/s1
• InChIKey: PYHODYKNBJKLEP-MRXNPFEDSA-N
• XLogP: 1.87
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.44
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenoxypropan-1-one?

The IUPAC name of 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenoxypropan-1-one (CID 124818117) is 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenoxypropan-1-one.

What is the SMILES notation for 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenoxypropan-1-one?

The canonical SMILES for 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenoxypropan-1-one is CN(C)C[C@@H]1CN(C(=O)CCOc2ccccc2)Cc2ccnn2C1.

What is the InChIKey of 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenoxypropan-1-one?

The InChIKey is PYHODYKNBJKLEP-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-21(2)12-16-13-22(15-17-8-10-20-23(17)14-16)19(24)9-11-25-18-6-4-3-5-7-18/h3-8,10,16H,9,11-15H2,1-2H3/t16-/m1/s1.

What are the key properties of 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenoxypropan-1-one?

1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenoxypropan-1-one has a molecular weight of 342.44 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 124818117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).