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

C21H30F3N5O3 — CID 155825806

IUPAC[7-[2-(diethylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCC1CN(C(=O)c2cccn2C)Cc2ccnn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5O.C2HF3O2/c1-4-22(5-2)12-9-16-13-23(15-17-8-10-20-24(17)14-16)19(25)18-7-6-11-21(18)3;3-2(4,5)1(6)7/h6-8,10-11,16H,4-5,9,12-15H2,1-3H3;(H,6,7)
InChIKeyIVNQOPUBHXFDGY-UHFFFAOYSA-N
MW457.50 g/mol
LogP2.86
Rot. Bonds6

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

[7-[2-(diethylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155825806) has the molecular formula C21H30F3N5O3 and a molecular weight of 457.50 g/mol. Its IUPAC name is [7-[2-(diethylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[7-[2-(diethylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155825806
Molecular FormulaC21H30F3N5O3
Molecular Weight457.50 g/mol
Exact Mass457.23
IUPAC Name[7-[2-(diethylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCC1CN(C(=O)c2cccn2C)Cc2ccnn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N5O.C2HF3O2/c1-4-22(5-2)12-9-16-13-23(15-17-8-10-20-24(17)14-16)19(25)18-7-6-11-21(18)3;3-2(4,5)1(6)7/h6-8,10-11,16H,4-5,9,12-15H2,1-3H3;(H,6,7)
InChIKeyIVNQOPUBHXFDGY-UHFFFAOYSA-N
XLogP2.86
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [7-[2-(diethylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-[2-(diethylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [7-[2-(diethylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155825806) is [7-[2-(diethylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [7-[2-(diethylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [7-[2-(diethylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is CCN(CC)CCC1CN(C(=O)c2cccn2C)Cc2ccnn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [7-[2-(diethylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IVNQOPUBHXFDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.C2HF3O2/c1-4-22(5-2)12-9-16-13-23(15-17-8-10-20-24(17)14-16)19(25)18-7-6-11-21(18)3;3-2(4,5)1(6)7/h6-8,10-11,16H,4-5,9,12-15H2,1-3H3;(H,6,7).
What are the key properties of [7-[2-(diethylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?
[7-[2-(diethylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 457.50 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(diethylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).