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

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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).