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

C12H22BrN3O — CID 79616805

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-N-methylbutan-2-amine
SMILESCCn1nc(C)c(Br)c1CC(NC)C(C)OC
InChIInChI=1S/C12H22BrN3O/c1-6-16-11(12(13)8(2)15-16)7-10(14-4)9(3)17-5/h9-10,14H,6-7H2,1-5H3
InChIKeyJJCUBOOLMLQFKE-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.14
Rot. Bonds6

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

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-N-methylbutan-2-amine (PubChem CID 79616805) has the molecular formula C12H22BrN3O and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-N-methylbutan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-N-methylbutan-2-amine
PubChem CID79616805
Molecular FormulaC12H22BrN3O
Molecular Weight304.23 g/mol
Exact Mass303.09
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-N-methylbutan-2-amine
SMILESCCn1nc(C)c(Br)c1CC(NC)C(C)OC
InChIInChI=1S/C12H22BrN3O/c1-6-16-11(12(13)8(2)15-16)7-10(14-4)9(3)17-5/h9-10,14H,6-7H2,1-5H3
InChIKeyJJCUBOOLMLQFKE-UHFFFAOYSA-N
XLogP2.14
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-3-methoxy-4,4-dimethylpentan-2-amine
CID 116724766
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 105159659
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4-methylpentan-2-amine
CID 116719727
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-5-methoxyhexan-2-ol
CID 105107193
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-methoxy-N-propylbutan-2-amine
CID 79617561
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxy-N,3-dimethylbutan-2-amine
CID 116726553
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
CID 116660574
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713022
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]propane-1,3-diol
CID 79450163
4-bromo-5-[2-(chloromethyl)-4-methylpentyl]-1-ethyl-3-methylpyrazole
CID 66033406
[1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methoxyethoxy)propan-2-yl]hydrazine
CID 114033184

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-N-methylbutan-2-amine?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-N-methylbutan-2-amine (CID 79616805) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-N-methylbutan-2-amine.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-N-methylbutan-2-amine?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-N-methylbutan-2-amine is CCn1nc(C)c(Br)c1CC(NC)C(C)OC.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-N-methylbutan-2-amine?
The InChIKey is JJCUBOOLMLQFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3O/c1-6-16-11(12(13)8(2)15-16)7-10(14-4)9(3)17-5/h9-10,14H,6-7H2,1-5H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-N-methylbutan-2-amine?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-N-methylbutan-2-amine has a molecular weight of 304.23 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 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-N-methylbutan-2-amine is sourced from PubChem (CID 79616805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).