1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3,3-dimethylbutane-1,2-dione

C16H25N3O3 — CID 91780530

IUPAC1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3,3-dimethylbutane-1,2-dione
SMILESCCC(O)c1cc2n(n1)CCCN(C(=O)C(=O)C(C)(C)C)C2
InChIInChI=1S/C16H25N3O3/c1-5-13(20)12-9-11-10-18(7-6-8-19(11)17-12)15(22)14(21)16(2,3)4/h9,13,20H,5-8,10H2,1-4H3
InChIKeyZJZKKSSSUPZFCR-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.67
Rot. Bonds3

About 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3,3-dimethylbutane-1,2-dione

1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3,3-dimethylbutane-1,2-dione (PubChem CID 91780530) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3,3-dimethylbutane-1,2-dione.

Molecular Properties

Compound Name1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3,3-dimethylbutane-1,2-dione
PubChem CID91780530
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3,3-dimethylbutane-1,2-dione
SMILESCCC(O)c1cc2n(n1)CCCN(C(=O)C(=O)C(C)(C)C)C2
InChIInChI=1S/C16H25N3O3/c1-5-13(20)12-9-11-10-18(7-6-8-19(11)17-12)15(22)14(21)16(2,3)4/h9,13,20H,5-8,10H2,1-4H3
InChIKeyZJZKKSSSUPZFCR-UHFFFAOYSA-N
XLogP1.67
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 91783364
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
(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-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-2-ylsulfanylethanone
CID 90649979
[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)methanone
CID 91760610
[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
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
4,4,4-trifluoro-1-[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one
CID 90648288
(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
4-[2-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 99971845
(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
1-[2-[(1R)-1-hydroxypropyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(1-methylindol-3-yl)ethanone
CID 99979313

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]-3,3-dimethylbutane-1,2-dione?
The IUPAC name of 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) is 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3,3-dimethylbutane-1,2-dione.
What is the SMILES notation for 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3,3-dimethylbutane-1,2-dione?
The canonical SMILES for 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3,3-dimethylbutane-1,2-dione is CCC(O)c1cc2n(n1)CCCN(C(=O)C(=O)C(C)(C)C)C2.
What is the InChIKey of 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3,3-dimethylbutane-1,2-dione?
The InChIKey is ZJZKKSSSUPZFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-5-13(20)12-9-11-10-18(7-6-8-19(11)17-12)15(22)14(21)16(2,3)4/h9,13,20H,5-8,10H2,1-4H3.
What are the key properties of 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3,3-dimethylbutane-1,2-dione?
1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3,3-dimethylbutane-1,2-dione has a molecular weight of 307.39 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-3,3-dimethylbutane-1,2-dione is sourced from PubChem (CID 91780530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).