[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone

C15H16N4O2 — CID 114337042

IUPAC[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C15H16N4O2/c1-18-14(8-9-16-18)15(20)19-10-4-6-12(17-21)11-5-2-3-7-13(11)19/h2-3,5,7-9,21H,4,6,10H2,1H3/b17-12-
InChIKeyWSLHNHWXMMFTLV-ATVHPVEESA-N
MW284.32 g/mol
LogP2.04
Rot. Bonds1

About [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone

[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 114337042) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID114337042
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCC/C(=N/O)c2ccccc21
InChIInChI=1S/C15H16N4O2/c1-18-14(8-9-16-18)15(20)19-10-4-6-12(17-21)11-5-2-3-7-13(11)19/h2-3,5,7-9,21H,4,6,10H2,1H3/b17-12-
InChIKeyWSLHNHWXMMFTLV-ATVHPVEESA-N
XLogP2.04
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336551
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(5-methylfuran-2-yl)methanone
CID 114337091
(2,5-dimethylpyrazol-3-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone
CID 77112212
methyl (5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepine-1-carboxylate
CID 114337121
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 114337100
(1,5-dimethylpyrazol-4-yl)-(4-hydroxyimino-2,3-dihydroquinolin-1-yl)methanone
CID 77033726
1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-methylsulfanylpropan-1-one
CID 114337056
cyclohexyl-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]methanone
CID 114337075
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(oxan-4-yl)methanone
CID 114337052
1-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-3-propoxypropan-1-one
CID 114337068
[(4Z)-4-hydroxyimino-2,3-dihydroquinolin-1-yl]-pyridazin-4-ylmethanone
CID 104670605
(4-hydroxyimino-2,3-dihydroquinolin-1-yl)-(5-methylfuran-2-yl)methanone
CID 77033785

Frequently Asked Questions

What is the IUPAC name of [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 114337042) is [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1CCC/C(=N/O)c2ccccc21.
What is the InChIKey of [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is WSLHNHWXMMFTLV-ATVHPVEESA-N. The full InChI is InChI=1S/C15H16N4O2/c1-18-14(8-9-16-18)15(20)19-10-4-6-12(17-21)11-5-2-3-7-13(11)19/h2-3,5,7-9,21H,4,6,10H2,1H3/b17-12-.
What are the key properties of [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 284.32 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 114337042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).