1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one

C12H19BrN2O2 — CID 79198209

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)C(C)(C)OC
InChIInChI=1S/C12H19BrN2O2/c1-6-15-9(11(13)8(2)14-15)7-10(16)12(3,4)17-5/h6-7H2,1-5H3
InChIKeyKBYFIAHDVLADTP-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.51
Rot. Bonds5

About 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one (PubChem CID 79198209) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
PubChem CID79198209
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
SMILESCCn1nc(C)c(Br)c1CC(=O)C(C)(C)OC
InChIInChI=1S/C12H19BrN2O2/c1-6-15-9(11(13)8(2)14-15)7-10(16)12(3,4)17-5/h6-7H2,1-5H3
InChIKeyKBYFIAHDVLADTP-UHFFFAOYSA-N
XLogP2.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one
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3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
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1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79197859
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one
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1-(1-aminocyclopropyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
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1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
CID 112694974
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one (CID 79198209) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one is CCn1nc(C)c(Br)c1CC(=O)C(C)(C)OC.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one?
The InChIKey is KBYFIAHDVLADTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-6-15-9(11(13)8(2)14-15)7-10(16)12(3,4)17-5/h6-7H2,1-5H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one has a molecular weight of 303.20 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one is sourced from PubChem (CID 79198209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).