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

C17H21N3O2S — CID 131662545

IUPAC1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
SMILESC=CCOCC1CN(C(=O)Cc2ccsc2)Cc2ccnn2C1
InChIInChI=1S/C17H21N3O2S/c1-2-6-22-12-15-9-19(11-16-3-5-18-20(16)10-15)17(21)8-14-4-7-23-13-14/h2-5,7,13,15H,1,6,8-12H2
InChIKeyAPJZDAAHZQRHKG-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.35
Rot. Bonds6

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

1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone (PubChem CID 131662545) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
PubChem CID131662545
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
SMILESC=CCOCC1CN(C(=O)Cc2ccsc2)Cc2ccnn2C1
InChIInChI=1S/C17H21N3O2S/c1-2-6-22-12-15-9-19(11-16-3-5-18-20(16)10-15)17(21)8-14-4-7-23-13-14/h2-5,7,13,15H,1,6,8-12H2
InChIKeyAPJZDAAHZQRHKG-UHFFFAOYSA-N
XLogP2.35
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
CID 118744986
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
N-[[(7R)-5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]methanesulfonamide
CID 124782118
[(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
(3-fluoro-4-pyridinyl)-[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 97463457
[(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone
CID 97463321
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
(7S)-5-[(5-methylthiophen-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97381879
1-[(7R)-7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-thiophen-3-ylethanone
CID 124821306
2-methoxy-1-[(7S)-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 97463594
pyrrolidin-1-yl-[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methanone
CID 118745755
3-[[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzonitrile
CID 97463437

Frequently Asked Questions

What is the IUPAC name of 1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone (CID 131662545) is 1-[7-(prop-2-enoxymethyl)-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-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone is C=CCOCC1CN(C(=O)Cc2ccsc2)Cc2ccnn2C1.
What is the InChIKey of 1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone?
The InChIKey is APJZDAAHZQRHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-2-6-22-12-15-9-19(11-16-3-5-18-20(16)10-15)17(21)8-14-4-7-23-13-14/h2-5,7,13,15H,1,6,8-12H2.
What are the key properties of 1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone?
1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone has a molecular weight of 331.44 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 131662545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).