[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C22H29F6N5O6 — CID 118746051

About [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746051) has the molecular formula C22H29F6N5O6 and a molecular weight of 573.49 g/mol. Its IUPAC name is [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746051
• Molecular Formula: C22H29F6N5O6
• Molecular Weight: 573.49 g/mol
• Exact Mass: 573.20
• IUPAC Name: [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCOCC1CN(C(=O)c2cccn2C)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H27N5O2.2C2HF3O2/c1-20(2)9-10-25-14-15-11-22(13-16-6-7-19-23(16)12-15)18(24)17-5-4-8-21(17)3;2*3-2(4,5)1(6)7/h4-8,15H,9-14H2,1-3H3;2*(H,6,7)
• InChIKey: UXGQMSARKADDTM-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 130.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.49
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 118746051) is [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is CN(C)CCOCC1CN(C(=O)c2cccn2C)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UXGQMSARKADDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2.2C2HF3O2/c1-20(2)9-10-25-14-15-11-22(13-16-6-7-19-23(16)12-15)18(24)17-5-4-8-21(17)3;2*3-2(4,5)1(6)7/h4-8,15H,9-14H2,1-3H3;2*(H,6,7).

What are the key properties of [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.49 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).