1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone

C16H28N4O2 — CID 133140467

IUPAC1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1Cc2ccnn2CC(CN(CC)CC)C1
InChIInChI=1S/C16H28N4O2/c1-4-18(5-2)9-14-10-19(16(21)13-22-6-3)12-15-7-8-17-20(15)11-14/h7-8,14H,4-6,9-13H2,1-3H3
InChIKeyMIJCUKIGATVIEZ-UHFFFAOYSA-N
MW308.43 g/mol
LogP1.22
Rot. Bonds7

About 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone

1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone (PubChem CID 133140467) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone
PubChem CID133140467
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1Cc2ccnn2CC(CN(CC)CC)C1
InChIInChI=1S/C16H28N4O2/c1-4-18(5-2)9-14-10-19(16(21)13-22-6-3)12-15-7-8-17-20(15)11-14/h7-8,14H,4-6,9-13H2,1-3H3
InChIKeyMIJCUKIGATVIEZ-UHFFFAOYSA-N
XLogP1.22
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(2-fluorophenyl)ethanone
CID 131642486
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-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
CID 118744986
1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenoxypropan-1-one
CID 124818117
2-methoxy-1-[(7S)-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 97463594
[(7S)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone
CID 124813877
[(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-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone
CID 124815563
1-[6-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-ethoxyethanone
CID 118739501
N-[[(7S)-5-(2-cyclopentyloxyacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]methanesulfonamide
CID 124782882
3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile
CID 134076154
N,N-dimethyl-2-[[(7S)-5-[(3S)-oxolan-3-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide
CID 98812514

Frequently Asked Questions

What is the IUPAC name of 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone?
The IUPAC name of 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone (CID 133140467) is 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone is CCOCC(=O)N1Cc2ccnn2CC(CN(CC)CC)C1.
What is the InChIKey of 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone?
The InChIKey is MIJCUKIGATVIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-4-18(5-2)9-14-10-19(16(21)13-22-6-3)12-15-7-8-17-20(15)11-14/h7-8,14H,4-6,9-13H2,1-3H3.
What are the key properties of 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone?
1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone has a molecular weight of 308.43 g/mol, XLogP of 1.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone is sourced from PubChem (CID 133140467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).