5-bromo-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-oxepino[2,3-c]pyrazol-4-one

C15H15BrN2O3 — CID 66667363

IUPAC5-bromo-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-oxepino[2,3-c]pyrazol-4-one
SMILESCOc1ccc(Cn2cc3c(n2)OCCC(Br)C3=O)cc1
InChIInChI=1S/C15H15BrN2O3/c1-20-11-4-2-10(3-5-11)8-18-9-12-14(19)13(16)6-7-21-15(12)17-18/h2-5,9,13H,6-8H2,1H3
InChIKeyZUPLHQQRLPXVTR-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.67
Rot. Bonds3

About 5-bromo-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-oxepino[2,3-c]pyrazol-4-one

5-bromo-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-oxepino[2,3-c]pyrazol-4-one (PubChem CID 66667363) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 5-bromo-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-oxepino[2,3-c]pyrazol-4-one.

Molecular Properties

Compound Name5-bromo-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-oxepino[2,3-c]pyrazol-4-one
PubChem CID66667363
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name5-bromo-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-oxepino[2,3-c]pyrazol-4-one
SMILESCOc1ccc(Cn2cc3c(n2)OCCC(Br)C3=O)cc1
InChIInChI=1S/C15H15BrN2O3/c1-20-11-4-2-10(3-5-11)8-18-9-12-14(19)13(16)6-7-21-15(12)17-18/h2-5,9,13H,6-8H2,1H3
InChIKeyZUPLHQQRLPXVTR-UHFFFAOYSA-N
XLogP2.67
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-bromo-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-oxepino[2,3-c]pyrazol-4-one with MolForge

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Related Compounds

2-[(4-methoxyphenyl)methyl]-8,8-dimethyl-5,6-dihydrooxepino[3,4-c]pyrazol-4-one
CID 66667493
3-bromo-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazole
CID 118618664
2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one
CID 66667563
1-[4-[[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]piperidin-1-yl]ethanone
CID 145071423
4-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-3H-1,3-thiazol-2-one
CID 66889076
2-[(4-methoxyphenyl)methyl]-4,5-dihydrobenzo[e]indazole
CID 150946226
2-[(4-methoxyphenyl)methyl]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 154637502
1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 66668959
3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde
CID 138111408
3-[6-[3-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]piperidine-2,6-dione
CID 176909091
1-[(4-methoxyphenyl)methyl]-N-(oxan-4-yl)pyrazol-4-amine
CID 141333156
1-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-N,N-dimethylpiperidin-4-amine
CID 141188332

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-oxepino[2,3-c]pyrazol-4-one?
The IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-oxepino[2,3-c]pyrazol-4-one (CID 66667363) is 5-bromo-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-oxepino[2,3-c]pyrazol-4-one.
What is the SMILES notation for 5-bromo-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-oxepino[2,3-c]pyrazol-4-one?
The canonical SMILES for 5-bromo-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-oxepino[2,3-c]pyrazol-4-one is COc1ccc(Cn2cc3c(n2)OCCC(Br)C3=O)cc1.
What is the InChIKey of 5-bromo-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-oxepino[2,3-c]pyrazol-4-one?
The InChIKey is ZUPLHQQRLPXVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-20-11-4-2-10(3-5-11)8-18-9-12-14(19)13(16)6-7-21-15(12)17-18/h2-5,9,13H,6-8H2,1H3.
What are the key properties of 5-bromo-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-oxepino[2,3-c]pyrazol-4-one?
5-bromo-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-oxepino[2,3-c]pyrazol-4-one has a molecular weight of 351.20 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-oxepino[2,3-c]pyrazol-4-one is sourced from PubChem (CID 66667363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).