2-methoxy-1-(2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone

C16H19N3O2 — CID 53014798

IUPAC2-methoxy-1-(2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
SMILESCOCC(=O)N1CCCn2nc(-c3ccccc3)cc2C1
InChIInChI=1S/C16H19N3O2/c1-21-12-16(20)18-8-5-9-19-14(11-18)10-15(17-19)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11-12H2,1H3
InChIKeyILWOYJRDPVFHKH-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.93
Rot. Bonds3

About 2-methoxy-1-(2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone

2-methoxy-1-(2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone (PubChem CID 53014798) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-methoxy-1-(2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-methoxy-1-(2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
PubChem CID53014798
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-methoxy-1-(2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
SMILESCOCC(=O)N1CCCn2nc(-c3ccccc3)cc2C1
InChIInChI=1S/C16H19N3O2/c1-21-12-16(20)18-8-5-9-19-14(11-18)10-15(17-19)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11-12H2,1H3
InChIKeyILWOYJRDPVFHKH-UHFFFAOYSA-N
XLogP1.93
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-(2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone?
The IUPAC name of 2-methoxy-1-(2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone (CID 53014798) is 2-methoxy-1-(2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone.
What is the SMILES notation for 2-methoxy-1-(2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone?
The canonical SMILES for 2-methoxy-1-(2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone is COCC(=O)N1CCCn2nc(-c3ccccc3)cc2C1.
What is the InChIKey of 2-methoxy-1-(2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone?
The InChIKey is ILWOYJRDPVFHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-21-12-16(20)18-8-5-9-19-14(11-18)10-15(17-19)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11-12H2,1H3.
What are the key properties of 2-methoxy-1-(2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone?
2-methoxy-1-(2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone has a molecular weight of 285.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-(2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone is sourced from PubChem (CID 53014798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).