2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone

C18H23N3O2 — CID 146082584

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
SMILESCOc1ccc2c(c1)CCCCN2C(=O)Cc1c(C)n[nH]c1C
InChIInChI=1S/C18H23N3O2/c1-12-16(13(2)20-19-12)11-18(22)21-9-5-4-6-14-10-15(23-3)7-8-17(14)21/h7-8,10H,4-6,9,11H2,1-3H3,(H,19,20)
InChIKeyXFUADDCQKXGXIM-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.95
Rot. Bonds3

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone (PubChem CID 146082584) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
PubChem CID146082584
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
SMILESCOc1ccc2c(c1)CCCCN2C(=O)Cc1c(C)n[nH]c1C
InChIInChI=1S/C18H23N3O2/c1-12-16(13(2)20-19-12)11-18(22)21-9-5-4-6-14-10-15(23-3)7-8-17(14)21/h7-8,10H,4-6,9,11H2,1-3H3,(H,19,20)
InChIKeyXFUADDCQKXGXIM-UHFFFAOYSA-N
XLogP2.95
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethyl-1H-pyrazol-4-yl)-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 61258727
1-(5-methoxy-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone
CID 110714096
1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(2,3,4-trimethoxyphenyl)ethanone
CID 18122079
5-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43580051
2-(1-aminocyclopentyl)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 64679011
[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 55468248
7-methoxy-N-phenyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 23032395
(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-piperidin-4-ylmethanone
CID 61261030
1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 78958524
2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119310079
2-(2-bromophenoxy)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 41163763
methyl 1-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidine-4-carboxylate
CID 86913398

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone (CID 146082584) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone is COc1ccc2c(c1)CCCCN2C(=O)Cc1c(C)n[nH]c1C.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone?
The InChIKey is XFUADDCQKXGXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12-16(13(2)20-19-12)11-18(22)21-9-5-4-6-14-10-15(23-3)7-8-17(14)21/h7-8,10H,4-6,9,11H2,1-3H3,(H,19,20).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone has a molecular weight of 313.40 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone is sourced from PubChem (CID 146082584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).