1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone

C21H23N3O2S — CID 53186299

IUPAC1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone
SMILESCCOc1ccc(-c2cc3n(n2)CCCN(C(=O)Cc2cccs2)C3)cc1
InChIInChI=1S/C21H23N3O2S/c1-2-26-18-8-6-16(7-9-18)20-13-17-15-23(10-4-11-24(17)22-20)21(25)14-19-5-3-12-27-19/h3,5-9,12-13H,2,4,10-11,14-15H2,1H3
InChIKeyRYUAELJXLFVCOZ-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.99
Rot. Bonds5

About 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone

1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone (PubChem CID 53186299) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone
PubChem CID53186299
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone
SMILESCCOc1ccc(-c2cc3n(n2)CCCN(C(=O)Cc2cccs2)C3)cc1
InChIInChI=1S/C21H23N3O2S/c1-2-26-18-8-6-16(7-9-18)20-13-17-15-23(10-4-11-24(17)22-20)21(25)14-19-5-3-12-27-19/h3,5-9,12-13H,2,4,10-11,14-15H2,1H3
InChIKeyRYUAELJXLFVCOZ-UHFFFAOYSA-N
XLogP3.99
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone
CID 53165081
1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one
CID 53186301
2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 53186356
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 110798611
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108546404
2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 53165053
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
2-(4-ethoxyphenyl)-N-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetamide
CID 108553940
5-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 53186410
1-[3-(ethoxymethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110418083
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108547283
[2-(3-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone
CID 53165105

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone (CID 53186299) is 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone is CCOc1ccc(-c2cc3n(n2)CCCN(C(=O)Cc2cccs2)C3)cc1.
What is the InChIKey of 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone?
The InChIKey is RYUAELJXLFVCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-2-26-18-8-6-16(7-9-18)20-13-17-15-23(10-4-11-24(17)22-20)21(25)14-19-5-3-12-27-19/h3,5-9,12-13H,2,4,10-11,14-15H2,1H3.
What are the key properties of 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone?
1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone has a molecular weight of 381.50 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 53186299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).