1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone

C16H21N3O2S — CID 118744986

IUPAC1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
SMILESCCOCC1CN(C(=O)Cc2ccsc2)Cc2ccnn2C1
InChIInChI=1S/C16H21N3O2S/c1-2-21-11-14-8-18(10-15-3-5-17-19(15)9-14)16(20)7-13-4-6-22-12-13/h3-6,12,14H,2,7-11H2,1H3
InChIKeyAOHRARKILJQPNY-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.18
Rot. Bonds5

About 1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone

1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone (PubChem CID 118744986) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
PubChem CID118744986
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
SMILESCCOCC1CN(C(=O)Cc2ccsc2)Cc2ccnn2C1
InChIInChI=1S/C16H21N3O2S/c1-2-21-11-14-8-18(10-15-3-5-17-19(15)9-14)16(20)7-13-4-6-22-12-13/h3-6,12,14H,2,7-11H2,1H3
InChIKeyAOHRARKILJQPNY-UHFFFAOYSA-N
XLogP2.18
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
CID 131662545
N-[[(7R)-5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]methanesulfonamide
CID 124782118
[(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone
CID 97463321
1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone
CID 97462305
[(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
1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone
CID 133140467
2-ethoxy-1-[(7R)-7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 97463554
1-[(7R)-7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-thiophen-3-ylethanone
CID 124821306
3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile
CID 134076154
7-(ethoxymethyl)-5-methylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131654910
6-[[5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 155828209
2-methoxy-1-[(7S)-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 97463594

Frequently Asked Questions

What is the IUPAC name of 1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone (CID 118744986) is 1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone is CCOCC1CN(C(=O)Cc2ccsc2)Cc2ccnn2C1.
What is the InChIKey of 1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone?
The InChIKey is AOHRARKILJQPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-2-21-11-14-8-18(10-15-3-5-17-19(15)9-14)16(20)7-13-4-6-22-12-13/h3-6,12,14H,2,7-11H2,1H3.
What are the key properties of 1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone?
1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone has a molecular weight of 319.43 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 118744986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).