5-acetyl-N-[(2S)-2-hydroxy-2-phenylethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C18H22N4O3 — CID 95200031

IUPAC5-acetyl-N-[(2S)-2-hydroxy-2-phenylethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCC(=O)N1CCCn2nc(C(=O)NC[C@@H](O)c3ccccc3)cc2C1
InChIInChI=1S/C18H22N4O3/c1-13(23)21-8-5-9-22-15(12-21)10-16(20-22)18(25)19-11-17(24)14-6-3-2-4-7-14/h2-4,6-7,10,17,24H,5,8-9,11-12H2,1H3,(H,19,25)/t17-/m1/s1
InChIKeyWMUCYFZEOMXLLO-QGZVFWFLSA-N
MW342.40 g/mol
LogP1.10
Rot. Bonds4

About 5-acetyl-N-[(2S)-2-hydroxy-2-phenylethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-acetyl-N-[(2S)-2-hydroxy-2-phenylethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 95200031) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-acetyl-N-[(2S)-2-hydroxy-2-phenylethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-[(2S)-2-hydroxy-2-phenylethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID95200031
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name5-acetyl-N-[(2S)-2-hydroxy-2-phenylethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCC(=O)N1CCCn2nc(C(=O)NC[C@@H](O)c3ccccc3)cc2C1
InChIInChI=1S/C18H22N4O3/c1-13(23)21-8-5-9-22-15(12-21)10-16(20-22)18(25)19-11-17(24)14-6-3-2-4-7-14/h2-4,6-7,10,17,24H,5,8-9,11-12H2,1H3,(H,19,25)/t17-/m1/s1
InChIKeyWMUCYFZEOMXLLO-QGZVFWFLSA-N
XLogP1.10
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-tert-butyl-2-N-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide
CID 50964296
2-[[[(2R)-2-amino-2-phenylacetyl]amino]methyl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide;hydrochloride
CID 154896206
5-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 95128350
N-phenyl-5-(1H-pyrrole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50978426
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
N-[(3S)-3-hydroxy-3-phenylpropyl]-N,5-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 95128171
N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
CID 74234881
5-acetyl-N-[3-(2,5-dimethylanilino)-3-oxopropyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 50971960
methyl 5-[(E)-4-phenylbut-3-enoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50977815
N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 6542363
N-[(2-imidazol-1-ylphenyl)methyl]-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50983614
(3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345838

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[(2S)-2-hydroxy-2-phenylethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-acetyl-N-[(2S)-2-hydroxy-2-phenylethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 95200031) is 5-acetyl-N-[(2S)-2-hydroxy-2-phenylethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-acetyl-N-[(2S)-2-hydroxy-2-phenylethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-acetyl-N-[(2S)-2-hydroxy-2-phenylethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CC(=O)N1CCCn2nc(C(=O)NC[C@@H](O)c3ccccc3)cc2C1.
What is the InChIKey of 5-acetyl-N-[(2S)-2-hydroxy-2-phenylethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is WMUCYFZEOMXLLO-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13(23)21-8-5-9-22-15(12-21)10-16(20-22)18(25)19-11-17(24)14-6-3-2-4-7-14/h2-4,6-7,10,17,24H,5,8-9,11-12H2,1H3,(H,19,25)/t17-/m1/s1.
What are the key properties of 5-acetyl-N-[(2S)-2-hydroxy-2-phenylethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-acetyl-N-[(2S)-2-hydroxy-2-phenylethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[(2S)-2-hydroxy-2-phenylethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 95200031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).