1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

C15H22N4O3 — CID 95208356

IUPAC1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCC(=O)N1CCCn2nc(C(=O)N3CCC[C@H](O)C3)cc2C1
InChIInChI=1S/C15H22N4O3/c1-11(20)17-6-3-7-19-12(9-17)8-14(16-19)15(22)18-5-2-4-13(21)10-18/h8,13,21H,2-7,9-10H2,1H3/t13-/m0/s1
InChIKeyTYXITWQLXHLJEI-ZDUSSCGKSA-N
MW306.37 g/mol
LogP0.23
Rot. Bonds1

About 1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone

1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (PubChem CID 95208356) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
PubChem CID95208356
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCC(=O)N1CCCn2nc(C(=O)N3CCC[C@H](O)C3)cc2C1
InChIInChI=1S/C15H22N4O3/c1-11(20)17-6-3-7-19-12(9-17)8-14(16-19)15(22)18-5-2-4-13(21)10-18/h8,13,21H,2-7,9-10H2,1H3/t13-/m0/s1
InChIKeyTYXITWQLXHLJEI-ZDUSSCGKSA-N
XLogP0.23
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 95208357
1-[2-(3-propoxypiperidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 50985271
[2-[(3R)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-naphthalen-1-ylmethanone
CID 171675011
1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 95146955
[5-(3-methylbut-2-enyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
CID 50962354
1-[4-[[6-(3-hydroxypiperidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 165094046
1-[2-[(2S)-2-(2-methylphenyl)pyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 95122769
1-[2-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 95147098
5-acetyl-N-[(2S)-2-hydroxy-2-phenylethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 95200031
1-(3-hydroxypiperidin-1-yl)ethanone;methanethiol
CID 143678194
[(3R)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone
CID 95228190
5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone
CID 128894147

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The IUPAC name of 1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone (CID 95208356) is 1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The canonical SMILES for 1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is CC(=O)N1CCCn2nc(C(=O)N3CCC[C@H](O)C3)cc2C1.
What is the InChIKey of 1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The InChIKey is TYXITWQLXHLJEI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-11(20)17-6-3-7-19-12(9-17)8-14(16-19)15(22)18-5-2-4-13(21)10-18/h8,13,21H,2-7,9-10H2,1H3/t13-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone has a molecular weight of 306.37 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone is sourced from PubChem (CID 95208356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).