1-[4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanone

C14H15BrN2O2 — CID 82972535

IUPAC1-[4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1Oc1c(C)nn(C)c1C
InChIInChI=1S/C14H15BrN2O2/c1-8-14(9(2)17(4)16-8)19-13-7-11(15)5-6-12(13)10(3)18/h5-7H,1-4H3
InChIKeyJFCWBJZFLQLDDC-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.79
Rot. Bonds3

About 1-[4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanone

1-[4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanone (PubChem CID 82972535) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-[4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanone
PubChem CID82972535
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name1-[4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1Oc1c(C)nn(C)c1C
InChIInChI=1S/C14H15BrN2O2/c1-8-14(9(2)17(4)16-8)19-13-7-11(15)5-6-12(13)10(3)18/h5-7H,1-4H3
InChIKeyJFCWBJZFLQLDDC-UHFFFAOYSA-N
XLogP3.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxybenzonitrile
CID 114891073
2-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzoic acid
CID 107282565
1-[4-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966599
1-[4-bromo-2-(3,5-dimethylphenoxy)phenyl]ethanone
CID 82967401
1-[4-bromo-2-(4-bromo-3,5-dimethylphenoxy)phenyl]ethanone
CID 107724723
1-[4-bromo-2-(2-chloro-4-methylphenoxy)phenyl]ethanone
CID 82971828
1-[4-bromo-2-(4-fluorophenoxy)phenyl]ethanone
CID 82966600
1-[4-bromo-2-(2-methoxy-4-methylphenoxy)phenyl]ethanone
CID 82971742
1-[4-bromo-2-(5-chloro-2-methylphenoxy)phenyl]ethanone
CID 82971454
ethyl 4-amino-3-(1,3,5-trimethylpyrazol-4-yl)oxybenzoate
CID 82778841
1-[2-(5-bromo-2-methylphenoxy)phenyl]ethanone
CID 107284751
(1S)-1-[3-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine
CID 79012176

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanone (CID 82972535) is 1-[4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanone is CC(=O)c1ccc(Br)cc1Oc1c(C)nn(C)c1C.
What is the InChIKey of 1-[4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanone?
The InChIKey is JFCWBJZFLQLDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-8-14(9(2)17(4)16-8)19-13-7-11(15)5-6-12(13)10(3)18/h5-7H,1-4H3.
What are the key properties of 1-[4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanone?
1-[4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanone has a molecular weight of 323.19 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanone is sourced from PubChem (CID 82972535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).