1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone

C16H19BrN2O2 — CID 115778986

IUPAC1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
SMILESCCc1cc(CC(=O)c2ccc(OC)c(Br)c2)n(CC)n1
InChIInChI=1S/C16H19BrN2O2/c1-4-12-9-13(19(5-2)18-12)10-15(20)11-6-7-16(21-3)14(17)8-11/h6-9H,4-5,10H2,1-3H3
InChIKeyMTELFYIJGHCBKD-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.66
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone

1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone (PubChem CID 115778986) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
PubChem CID115778986
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
SMILESCCc1cc(CC(=O)c2ccc(OC)c(Br)c2)n(CC)n1
InChIInChI=1S/C16H19BrN2O2/c1-4-12-9-13(19(5-2)18-12)10-15(20)11-6-7-16(21-3)14(17)8-11/h6-9H,4-5,10H2,1-3H3
InChIKeyMTELFYIJGHCBKD-UHFFFAOYSA-N
XLogP3.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-diethylpyrazol-5-yl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 115778768
1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 115793305
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
1-(3-bromo-2-pyridinyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 113398236
1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone
CID 43802116
1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 115778844
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
2-(1,3-diethylpyrazol-5-yl)-1-(2,3-dihydro-1H-indol-5-yl)ethanone
CID 116554232
1-(2-amino-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 116602446
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965317

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone (CID 115778986) is 1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone is CCc1cc(CC(=O)c2ccc(OC)c(Br)c2)n(CC)n1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone?
The InChIKey is MTELFYIJGHCBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-4-12-9-13(19(5-2)18-12)10-15(20)11-6-7-16(21-3)14(17)8-11/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone?
1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone has a molecular weight of 351.24 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone is sourced from PubChem (CID 115778986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).