(2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one

C16H17ClN4O2 — CID 95222617

IUPAC(2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one
SMILESC[C@H]1CNC(=O)CCN1C(=O)c1cc(-n2cccn2)ccc1Cl
InChIInChI=1S/C16H17ClN4O2/c1-11-10-18-15(22)5-8-20(11)16(23)13-9-12(3-4-14(13)17)21-7-2-6-19-21/h2-4,6-7,9,11H,5,8,10H2,1H3,(H,18,22)/t11-/m0/s1
InChIKeyVOKLGZHESCLKKY-NSHDSACASA-N
MW332.79 g/mol
LogP1.88
Rot. Bonds2

About (2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one

(2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one (PubChem CID 95222617) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is (2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one
PubChem CID95222617
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name(2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one
SMILESC[C@H]1CNC(=O)CCN1C(=O)c1cc(-n2cccn2)ccc1Cl
InChIInChI=1S/C16H17ClN4O2/c1-11-10-18-15(22)5-8-20(11)16(23)13-9-12(3-4-14(13)17)21-7-2-6-19-21/h2-4,6-7,9,11H,5,8,10H2,1H3,(H,18,22)/t11-/m0/s1
InChIKeyVOKLGZHESCLKKY-NSHDSACASA-N
XLogP1.88
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aS)-5-(2-chloro-5-pyrazol-1-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146044148
(2S)-1-(3-hydroxypyridine-2-carbonyl)-2-methyl-1,4-diazepan-5-one
CID 95190418
(3S)-2-(2-chloro-5-pyrazol-1-ylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 92614568
(3R,4R)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163319265
2-methyl-1-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-1,4-diazepan-5-one
CID 56739388
1-(3,4-dichlorophenyl)pyrazole
CID 20572459
(2S)-N-(8-chloroquinolin-5-yl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 125164718
(2R)-N-(8-chloroquinolin-5-yl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 125164719
(2-chloro-5-pyrazol-1-ylphenyl)-[4-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone
CID 92625750
(2-chloro-5-pyrazol-1-ylphenyl)-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97134012
(2-chloro-5-hydroxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 106502577
2-chloro-N-(oxan-4-yl)-5-pyrazol-1-ylbenzamide
CID 119060260

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one?
The IUPAC name of (2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one (CID 95222617) is (2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one.
What is the SMILES notation for (2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one?
The canonical SMILES for (2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one is C[C@H]1CNC(=O)CCN1C(=O)c1cc(-n2cccn2)ccc1Cl.
What is the InChIKey of (2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one?
The InChIKey is VOKLGZHESCLKKY-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-11-10-18-15(22)5-8-20(11)16(23)13-9-12(3-4-14(13)17)21-7-2-6-19-21/h2-4,6-7,9,11H,5,8,10H2,1H3,(H,18,22)/t11-/m0/s1.
What are the key properties of (2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one?
(2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one has a molecular weight of 332.79 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-chloro-5-pyrazol-1-ylbenzoyl)-2-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 95222617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).