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

C12H19BrN2O2 — CID 79197859

IUPAC1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
SMILESCCc1nn(C)c(CC(=O)C(C)(C)OC)c1Br
InChIInChI=1S/C12H19BrN2O2/c1-6-8-11(13)9(15(4)14-8)7-10(16)12(2,3)17-5/h6-7H2,1-5H3
InChIKeyHMJLJNPUSKDDTM-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.28
Rot. Bonds5

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

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one (PubChem CID 79197859) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
PubChem CID79197859
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
SMILESCCc1nn(C)c(CC(=O)C(C)(C)OC)c1Br
InChIInChI=1S/C12H19BrN2O2/c1-6-8-11(13)9(15(4)14-8)7-10(16)12(2,3)17-5/h6-7H2,1-5H3
InChIKeyHMJLJNPUSKDDTM-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79197154
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114978046
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047382
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-hydroxybutan-2-one
CID 103451555
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79198209
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-3-methylpentan-2-one
CID 116746772
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-one
CID 105107719
3-amino-1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)hexan-2-one
CID 116554748
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylbutanoic acid
CID 81004279
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone
CID 107976985
1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116601374
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone
CID 103450367

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one?
The IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one (CID 79197859) is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one.
What is the SMILES notation for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one?
The canonical SMILES for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one is CCc1nn(C)c(CC(=O)C(C)(C)OC)c1Br.
What is the InChIKey of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one?
The InChIKey is HMJLJNPUSKDDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-6-8-11(13)9(15(4)14-8)7-10(16)12(2,3)17-5/h6-7H2,1-5H3.
What are the key properties of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one?
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one has a molecular weight of 303.20 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one is sourced from PubChem (CID 79197859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).