1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one

C15H15N3O2 — CID 114336551

IUPAC1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCn1nccc1C(=O)N1CCCC(=O)c2ccccc21
InChIInChI=1S/C15H15N3O2/c1-17-13(8-9-16-17)15(20)18-10-4-7-14(19)11-5-2-3-6-12(11)18/h2-3,5-6,8-9H,4,7,10H2,1H3
InChIKeyBPWAPDTUDDXCJR-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.04
Rot. Bonds1

About 1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one

1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 114336551) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID114336551
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCn1nccc1C(=O)N1CCCC(=O)c2ccccc21
InChIInChI=1S/C15H15N3O2/c1-17-13(8-9-16-17)15(20)18-10-4-7-14(19)11-5-2-3-6-12(11)18/h2-3,5-6,8-9H,4,7,10H2,1H3
InChIKeyBPWAPDTUDDXCJR-UHFFFAOYSA-N
XLogP2.04
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one (CID 114336551) is 1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one is Cn1nccc1C(=O)N1CCCC(=O)c2ccccc21.
What is the InChIKey of 1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is BPWAPDTUDDXCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-17-13(8-9-16-17)15(20)18-10-4-7-14(19)11-5-2-3-6-12(11)18/h2-3,5-6,8-9H,4,7,10H2,1H3.
What are the key properties of 1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one?
1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 269.30 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 114336551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).