2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one

C16H18ClN3O — CID 104525317

IUPAC2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCc1nn(C)c(Cl)c1CN1CCCc2ccccc2C1=O
InChIInChI=1S/C16H18ClN3O/c1-11-14(15(17)19(2)18-11)10-20-9-5-7-12-6-3-4-8-13(12)16(20)21/h3-4,6,8H,5,7,9-10H2,1-2H3
InChIKeyMZCFXRPTRYAQHA-UHFFFAOYSA-N
MW303.79 g/mol
LogP2.97
Rot. Bonds2

About 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one

2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 104525317) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID104525317
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESCc1nn(C)c(Cl)c1CN1CCCc2ccccc2C1=O
InChIInChI=1S/C16H18ClN3O/c1-11-14(15(17)19(2)18-11)10-20-9-5-7-12-6-3-4-8-13(12)16(20)21/h3-4,6,8H,5,7,9-10H2,1-2H3
InChIKeyMZCFXRPTRYAQHA-UHFFFAOYSA-N
XLogP2.97
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-3H-2-benzazepin-1-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

4-chloro-1-((4-chlorophenyl)carbonyl)-3,5-dimethyl-1H-pyrazole
CID 685663
1-(4-Chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 5163692
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(3,5-dimethylpyrazol-1-yl)prop-2-en-1-one
CID 6517721
3-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-cyclohexylbenzamide
CID 2941662
1-(2-chlorobenzoyl)-3,5-dimethyl-1H-pyrazole
CID 785958
4-chloro-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)benzamide
CID 832057
4-chloro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 703686
1-benzyl-5-chloro-3-methyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 2556991
N-[(E)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]benzamide
CID 6893101
(4-Chloro-3,5-dimethylpyrazol-1-yl)-(4-methylphenyl)methanone
CID 145979441
(4-Chloro-3,5-dimethylpyrazol-1-yl)-(2-methylphenyl)methanone
CID 145992202
1-benzyl-5-chloro-N-cycloheptyl-3-methyl-1H-pyrazole-4-carboxamide
CID 4880005

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one (CID 104525317) is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one is Cc1nn(C)c(Cl)c1CN1CCCc2ccccc2C1=O.
What is the InChIKey of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is MZCFXRPTRYAQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-11-14(15(17)19(2)18-11)10-20-9-5-7-12-6-3-4-8-13(12)16(20)21/h3-4,6,8H,5,7,9-10H2,1-2H3.
What are the key properties of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one?
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 303.79 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 104525317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).