2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone

C16H19N3O2 — CID 154567137

IUPAC2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)CO)CC2
InChIInChI=1S/C16H19N3O2/c1-18-14-8-10-19(15(21)11-20)9-7-13(14)16(17-18)12-5-3-2-4-6-12/h2-6,20H,7-11H2,1H3
InChIKeyVJNSBJSNHNHHDG-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.01
Rot. Bonds2

About 2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone

2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone (PubChem CID 154567137) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone.

Molecular Properties

Compound Name2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone
PubChem CID154567137
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)CO)CC2
InChIInChI=1S/C16H19N3O2/c1-18-14-8-10-19(15(21)11-20)9-7-13(14)16(17-18)12-5-3-2-4-6-12/h2-6,20H,7-11H2,1H3
InChIKeyVJNSBJSNHNHHDG-UHFFFAOYSA-N
XLogP1.01
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154570958
2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one
CID 154567100
5,5-dimethyl-3-[2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 154571590
[5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154565815
1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-2-(oxolan-2-ylmethoxy)ethanone
CID 154566913
(4-chloro-1,3-dimethylpyrazol-5-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154568281
(2S)-2-(methylamino)-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one;hydrochloride
CID 154924181
2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)benzonitrile
CID 146040248
(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone
CID 154566533
5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide
CID 154569925
(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone
CID 154563930
5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)-1H-pyrazin-2-one
CID 154820489

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone?
The IUPAC name of 2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone (CID 154567137) is 2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone.
What is the SMILES notation for 2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone?
The canonical SMILES for 2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone is Cn1nc(-c2ccccc2)c2c1CCN(C(=O)CO)CC2.
What is the InChIKey of 2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone?
The InChIKey is VJNSBJSNHNHHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-18-14-8-10-19(15(21)11-20)9-7-13(14)16(17-18)12-5-3-2-4-6-12/h2-6,20H,7-11H2,1H3.
What are the key properties of 2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone?
2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone has a molecular weight of 285.35 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone is sourced from PubChem (CID 154567137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).