2-(3-aminopyrazol-1-yl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

C14H16N4O2 — CID 62112410

IUPAC2-(3-aminopyrazol-1-yl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESNc1ccn(CC(=O)N2CCOc3ccccc3C2)n1
InChIInChI=1S/C14H16N4O2/c15-13-5-6-18(16-13)10-14(19)17-7-8-20-12-4-2-1-3-11(12)9-17/h1-6H,7-10H2,(H2,15,16)
InChIKeyHTRMFXSDUARPAK-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.89
Rot. Bonds2

About 2-(3-aminopyrazol-1-yl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

2-(3-aminopyrazol-1-yl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (PubChem CID 62112410) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-(3-aminopyrazol-1-yl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.

Molecular Properties

Compound Name2-(3-aminopyrazol-1-yl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
PubChem CID62112410
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name2-(3-aminopyrazol-1-yl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESNc1ccn(CC(=O)N2CCOc3ccccc3C2)n1
InChIInChI=1S/C14H16N4O2/c15-13-5-6-18(16-13)10-14(19)17-7-8-20-12-4-2-1-3-11(12)9-17/h1-6H,7-10H2,(H2,15,16)
InChIKeyHTRMFXSDUARPAK-UHFFFAOYSA-N
XLogP0.89
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-aminopyrazol-1-yl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63155036
2-(3-aminopyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 54594517
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide
CID 76988166
2-(3-aminopyrazol-1-yl)-1-(2-methylmorpholin-4-yl)ethanone
CID 62101718
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
2-(3-aminopyrazol-1-yl)-1-thiomorpholin-4-ylethanone
CID 62102676
2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid
CID 166748781
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 70755482
methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride
CID 156858057
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 50840918
(4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 81241112
N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
CID 77054123

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopyrazol-1-yl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The IUPAC name of 2-(3-aminopyrazol-1-yl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (CID 62112410) is 2-(3-aminopyrazol-1-yl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.
What is the SMILES notation for 2-(3-aminopyrazol-1-yl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The canonical SMILES for 2-(3-aminopyrazol-1-yl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is Nc1ccn(CC(=O)N2CCOc3ccccc3C2)n1.
What is the InChIKey of 2-(3-aminopyrazol-1-yl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The InChIKey is HTRMFXSDUARPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-13-5-6-18(16-13)10-14(19)17-7-8-20-12-4-2-1-3-11(12)9-17/h1-6H,7-10H2,(H2,15,16).
What are the key properties of 2-(3-aminopyrazol-1-yl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
2-(3-aminopyrazol-1-yl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone has a molecular weight of 272.31 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopyrazol-1-yl)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is sourced from PubChem (CID 62112410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).