(2S)-2-(methylamino)-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one;hydrochloride

C18H25ClN4O — CID 154924181

IUPAC(2S)-2-(methylamino)-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one;hydrochloride
SMILESCN[C@@H](C)C(=O)N1CCc2c(-c3ccccc3)nn(C)c2CC1.Cl
InChIInChI=1S/C18H24N4O.ClH/c1-13(19-2)18(23)22-11-9-15-16(10-12-22)21(3)20-17(15)14-7-5-4-6-8-14;/h4-8,13,19H,9-12H2,1-3H3;1H/t13-;/m0./s1
InChIKeySYBFEQGWRVTKBQ-ZOWNYOTGSA-N
MW348.88 g/mol
LogP2.04
Rot. Bonds3

About (2S)-2-(methylamino)-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one;hydrochloride

(2S)-2-(methylamino)-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one;hydrochloride (PubChem CID 154924181) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is (2S)-2-(methylamino)-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(methylamino)-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one;hydrochloride
PubChem CID154924181
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name(2S)-2-(methylamino)-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one;hydrochloride
SMILESCN[C@@H](C)C(=O)N1CCc2c(-c3ccccc3)nn(C)c2CC1.Cl
InChIInChI=1S/C18H24N4O.ClH/c1-13(19-2)18(23)22-11-9-15-16(10-12-22)21(3)20-17(15)14-7-5-4-6-8-14;/h4-8,13,19H,9-12H2,1-3H3;1H/t13-;/m0./s1
InChIKeySYBFEQGWRVTKBQ-ZOWNYOTGSA-N
XLogP2.04
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(methylamino)-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one;hydrochloride with MolForge

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Related Compounds

2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one
CID 154567100
2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154567137
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
(5,6-dimethyl-3-pyridinyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 146038173
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)-(1H-pyrazol-5-yl)methanone
CID 154566533
(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone
CID 154563930
(5-hydroxy-3-pyridinyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154566383
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
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 (2S)-2-(methylamino)-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one;hydrochloride?
The IUPAC name of (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) is (2S)-2-(methylamino)-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-(methylamino)-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-(methylamino)-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one;hydrochloride is CN[C@@H](C)C(=O)N1CCc2c(-c3ccccc3)nn(C)c2CC1.Cl.
What is the InChIKey of (2S)-2-(methylamino)-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one;hydrochloride?
The InChIKey is SYBFEQGWRVTKBQ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C18H24N4O.ClH/c1-13(19-2)18(23)22-11-9-15-16(10-12-22)21(3)20-17(15)14-7-5-4-6-8-14;/h4-8,13,19H,9-12H2,1-3H3;1H/t13-;/m0./s1.
What are the key properties of (2S)-2-(methylamino)-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one;hydrochloride?
(2S)-2-(methylamino)-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one;hydrochloride has a molecular weight of 348.88 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 154924181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).