2-(2-bromo-4-propan-2-ylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone

C16H19BrN2O2 — CID 2213728

IUPAC2-(2-bromo-4-propan-2-ylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(C(=O)COc2ccc(C(C)C)cc2Br)n1
InChIInChI=1S/C16H19BrN2O2/c1-10(2)13-5-6-15(14(17)8-13)21-9-16(20)19-12(4)7-11(3)18-19/h5-8,10H,9H2,1-4H3
InChIKeyZVKMVVBSZZUOEA-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.11
Rot. Bonds4

About 2-(2-bromo-4-propan-2-ylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone

2-(2-bromo-4-propan-2-ylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 2213728) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-(2-bromo-4-propan-2-ylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-propan-2-ylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID2213728
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-(2-bromo-4-propan-2-ylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(C(=O)COc2ccc(C(C)C)cc2Br)n1
InChIInChI=1S/C16H19BrN2O2/c1-10(2)13-5-6-15(14(17)8-13)21-9-16(20)19-12(4)7-11(3)18-19/h5-8,10H,9H2,1-4H3
InChIKeyZVKMVVBSZZUOEA-UHFFFAOYSA-N
XLogP4.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-Dimethylpyrazol-1-yl)-2-(2-methylphenoxy)ethanone
CID 730205
1-[(2,6-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrazole
CID 969139
2-(2-Bromophenoxy)-1-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]ethanone
CID 1325860
2-(2-bromo-4-methylphenoxy)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9533805
2-(2,4-Dimethyl-phenoxy)-1-(3,5-dimethyl-pyrazol-1-yl)-ethanone
CID 1090340
2-(2-Bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazolyl]ethan-1-one
CID 1270776
1-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-(4-methylphenoxy)ethan-1-one
CID 755798
1-[(2-bromo-4-methylphenoxy)acetyl]-3,5-dimethyl-1H-pyrazole
CID 730003
1-(3,5-Dimethylpyrazol-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 675694
2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl 3-methylphenyl ether
CID 729860
1-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(3,5-dimethylphenoxy)ethanone
CID 2140531
1-(3,5-Dimethylpyrazol-1-yl)-2-(4-phenylphenoxy)ethanone
CID 952293

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-propan-2-ylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 2-(2-bromo-4-propan-2-ylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone (CID 2213728) is 2-(2-bromo-4-propan-2-ylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-4-propan-2-ylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 2-(2-bromo-4-propan-2-ylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(C(=O)COc2ccc(C(C)C)cc2Br)n1.
What is the InChIKey of 2-(2-bromo-4-propan-2-ylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is ZVKMVVBSZZUOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-10(2)13-5-6-15(14(17)8-13)21-9-16(20)19-12(4)7-11(3)18-19/h5-8,10H,9H2,1-4H3.
What are the key properties of 2-(2-bromo-4-propan-2-ylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone?
2-(2-bromo-4-propan-2-ylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 351.24 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-propan-2-ylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 2213728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).