1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-2-ylsulfanylethanone

C17H22N4O2S — CID 90649979

IUPAC1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-2-ylsulfanylethanone
SMILESCCC(O)c1cc2n(n1)CCCN(C(=O)CSc1ccccn1)C2
InChIInChI=1S/C17H22N4O2S/c1-2-15(22)14-10-13-11-20(8-5-9-21(13)19-14)17(23)12-24-16-6-3-4-7-18-16/h3-4,6-7,10,15,22H,2,5,8-9,11-12H2,1H3
InChIKeyLMYHUCAXUVGPQN-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.25
Rot. Bonds5

About 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-2-ylsulfanylethanone

1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-2-ylsulfanylethanone (PubChem CID 90649979) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-2-ylsulfanylethanone
PubChem CID90649979
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-2-ylsulfanylethanone
SMILESCCC(O)c1cc2n(n1)CCCN(C(=O)CSc1ccccn1)C2
InChIInChI=1S/C17H22N4O2S/c1-2-15(22)14-10-13-11-20(8-5-9-21(13)19-14)17(23)12-24-16-6-3-4-7-18-16/h3-4,6-7,10,15,22H,2,5,8-9,11-12H2,1H3
InChIKeyLMYHUCAXUVGPQN-UHFFFAOYSA-N
XLogP2.25
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,5-dimethylimidazol-1-yl)-1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 90653751
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 90652212
1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3,3-dimethylbutane-1,2-dione
CID 91780530
[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 91783364
1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 91766548
(1S)-1-[5-[[2-(methylamino)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol
CID 99973905
(5-fluoro-3-pyridinyl)-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 90649132
1-[2-[(1R)-1-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(1-methylindol-3-yl)ethanone
CID 99979313
1-[2-[2-[2-(dimethylamino)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]pyridin-2-one
CID 91788695
(E)-1-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenylprop-2-en-1-one
CID 99974056
[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[4-(5-methylfuran-2-yl)phenyl]methanone
CID 90649724
3-[2-[2-(1-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 90650176

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-2-ylsulfanylethanone (CID 90649979) is 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-2-ylsulfanylethanone is CCC(O)c1cc2n(n1)CCCN(C(=O)CSc1ccccn1)C2.
What is the InChIKey of 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-2-ylsulfanylethanone?
The InChIKey is LMYHUCAXUVGPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-15(22)14-10-13-11-20(8-5-9-21(13)19-14)17(23)12-24-16-6-3-4-7-18-16/h3-4,6-7,10,15,22H,2,5,8-9,11-12H2,1H3.
What are the key properties of 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-2-ylsulfanylethanone?
1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-2-ylsulfanylethanone has a molecular weight of 346.46 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 90649979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).