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

C18H23N3O2 — CID 154567100

IUPAC2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one
SMILESCCC(O)C(=O)N1CCc2c(-c3ccccc3)nn(C)c2CC1
InChIInChI=1S/C18H23N3O2/c1-3-16(22)18(23)21-11-9-14-15(10-12-21)20(2)19-17(14)13-7-5-4-6-8-13/h4-8,16,22H,3,9-12H2,1-2H3
InChIKeyXFPDNDZVXKHBSR-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.79
Rot. Bonds3

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

2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one (PubChem CID 154567100) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one
PubChem CID154567100
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one
SMILESCCC(O)C(=O)N1CCc2c(-c3ccccc3)nn(C)c2CC1
InChIInChI=1S/C18H23N3O2/c1-3-16(22)18(23)21-11-9-14-15(10-12-21)20(2)19-17(14)13-7-5-4-6-8-13/h4-8,16,22H,3,9-12H2,1-2H3
InChIKeyXFPDNDZVXKHBSR-UHFFFAOYSA-N
XLogP1.79
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154567137
(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
3-amino-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154570958
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-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154565815
5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)-1H-pyrazin-2-one
CID 154820489
(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
(5-hydroxy-3-pyridinyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154566383
1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one
CID 155918911

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)butan-1-one?
The IUPAC name of 2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one (CID 154567100) is 2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one.
What is the SMILES notation for 2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one?
The canonical SMILES for 2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one is CCC(O)C(=O)N1CCc2c(-c3ccccc3)nn(C)c2CC1.
What is the InChIKey of 2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one?
The InChIKey is XFPDNDZVXKHBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-16(22)18(23)21-11-9-14-15(10-12-21)20(2)19-17(14)13-7-5-4-6-8-13/h4-8,16,22H,3,9-12H2,1-2H3.
What are the key properties of 2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one?
2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one has a molecular weight of 313.40 g/mol, XLogP of 1.79, 3 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)butan-1-one is sourced from PubChem (CID 154567100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).