3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile

C18H20N4O2 — CID 134076154

IUPAC3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile
SMILESCCOCC1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn2C1
InChIInChI=1S/C18H20N4O2/c1-2-24-13-15-10-21(12-17-6-7-20-22(17)11-15)18(23)16-5-3-4-14(8-16)9-19/h3-8,15H,2,10-13H2,1H3
InChIKeyJENOSPKELOBUJB-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.06
Rot. Bonds4

About 3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile

3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile (PubChem CID 134076154) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile
PubChem CID134076154
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile
SMILESCCOCC1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn2C1
InChIInChI=1S/C18H20N4O2/c1-2-24-13-15-10-21(12-17-6-7-20-22(17)11-15)18(23)16-5-3-4-14(8-16)9-19/h3-8,15H,2,10-13H2,1H3
InChIKeyJENOSPKELOBUJB-UHFFFAOYSA-N
XLogP2.06
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(7S)-7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97463361
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
CID 118744986
[(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone
CID 97463321
[(7R)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone
CID 97463454
7-(ethoxymethyl)-5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131654910
3-[[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzonitrile
CID 97463437
2-ethoxy-1-[(7R)-7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 97463554
[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 118746052
3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile
CID 90504865
3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile
CID 131701888
1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone
CID 133140467

Frequently Asked Questions

What is the IUPAC name of 3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile?
The IUPAC name of 3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile (CID 134076154) is 3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile.
What is the SMILES notation for 3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile?
The canonical SMILES for 3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile is CCOCC1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn2C1.
What is the InChIKey of 3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile?
The InChIKey is JENOSPKELOBUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-2-24-13-15-10-21(12-17-6-7-20-22(17)11-15)18(23)16-5-3-4-14(8-16)9-19/h3-8,15H,2,10-13H2,1H3.
What are the key properties of 3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile?
3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile has a molecular weight of 324.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile is sourced from PubChem (CID 134076154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).