5-[2-(3-ethoxyphenoxy)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

C18H22N4O2 — CID 50972490

IUPAC5-[2-(3-ethoxyphenoxy)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
SMILESCCOc1cccc(OCCN2CCCn3nc(C#N)cc3C2)c1
InChIInChI=1S/C18H22N4O2/c1-2-23-17-5-3-6-18(12-17)24-10-9-21-7-4-8-22-16(14-21)11-15(13-19)20-22/h3,5-6,11-12H,2,4,7-10,14H2,1H3
InChIKeyWUAJUFCSXVWFPV-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.44
Rot. Bonds6

About 5-[2-(3-ethoxyphenoxy)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

5-[2-(3-ethoxyphenoxy)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile (PubChem CID 50972490) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5-[2-(3-ethoxyphenoxy)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-(3-ethoxyphenoxy)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
PubChem CID50972490
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name5-[2-(3-ethoxyphenoxy)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
SMILESCCOc1cccc(OCCN2CCCn3nc(C#N)cc3C2)c1
InChIInChI=1S/C18H22N4O2/c1-2-23-17-5-3-6-18(12-17)24-10-9-21-7-4-8-22-16(14-21)11-15(13-19)20-22/h3,5-6,11-12H,2,4,7-10,14H2,1H3
InChIKeyWUAJUFCSXVWFPV-UHFFFAOYSA-N
XLogP2.44
TPSA63.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-(3-ethoxyphenoxy)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile 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-(3-ethoxyphenoxy)ethyl]piperidine-4-carbonitrile
CID 39373253
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
3-ethoxy-5-(2-pyrrolidin-1-ylethoxy)aniline
CID 80748537
3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714071
2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 81281553
5-(2-phenylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
CID 131902160
5-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
CID 50959722
1-[2-(3-ethoxyphenoxy)ethyl]-4-(oxolan-2-ylmethyl)piperazine
CID 50956772
5-(3-ethoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 55243676
1-[2-(3-ethoxyphenoxy)ethyl]piperazine;oxalic acid
CID 2944385
1-ethyl-4-[2-(3-propoxyphenoxy)ethyl]piperazine
CID 2215919

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-ethoxyphenoxy)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
The IUPAC name of 5-[2-(3-ethoxyphenoxy)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile (CID 50972490) is 5-[2-(3-ethoxyphenoxy)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile.
What is the SMILES notation for 5-[2-(3-ethoxyphenoxy)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
The canonical SMILES for 5-[2-(3-ethoxyphenoxy)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile is CCOc1cccc(OCCN2CCCn3nc(C#N)cc3C2)c1.
What is the InChIKey of 5-[2-(3-ethoxyphenoxy)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
The InChIKey is WUAJUFCSXVWFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-2-23-17-5-3-6-18(12-17)24-10-9-21-7-4-8-22-16(14-21)11-15(13-19)20-22/h3,5-6,11-12H,2,4,7-10,14H2,1H3.
What are the key properties of 5-[2-(3-ethoxyphenoxy)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile?
5-[2-(3-ethoxyphenoxy)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile has a molecular weight of 326.40 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-ethoxyphenoxy)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonitrile is sourced from PubChem (CID 50972490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).