1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

C17H21BrN2O4 — CID 2946580

IUPAC1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)c(Br)c1C
InChIInChI=1S/C17H21BrN2O4/c1-10-17(18)11(2)20(19-10)8-14(22)9-24-15-6-5-13(12(3)21)7-16(15)23-4/h5-7,14,22H,8-9H2,1-4H3
InChIKeyPIAPEILCXSUDKS-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.91
Rot. Bonds7

About 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (PubChem CID 2946580) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
PubChem CID2946580
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Name1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)c(Br)c1C
InChIInChI=1S/C17H21BrN2O4/c1-10-17(18)11(2)20(19-10)8-14(22)9-24-15-6-5-13(12(3)21)7-16(15)23-4/h5-7,14,22H,8-9H2,1-4H3
InChIKeyPIAPEILCXSUDKS-UHFFFAOYSA-N
XLogP2.91
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (CID 2946580) is 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)c(Br)c1C.
What is the InChIKey of 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The InChIKey is PIAPEILCXSUDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-10-17(18)11(2)20(19-10)8-14(22)9-24-15-6-5-13(12(3)21)7-16(15)23-4/h5-7,14,22H,8-9H2,1-4H3.
What are the key properties of 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone has a molecular weight of 397.27 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 2946580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).