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

C12H22BrN3O — CID 79198588

IUPAC1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine
SMILESCCc1nn(C)c(CC(N)C(C)(C)OC)c1Br
InChIInChI=1S/C12H22BrN3O/c1-6-8-11(13)9(16(4)15-8)7-10(14)12(2,3)17-5/h10H,6-7,14H2,1-5H3
InChIKeySYOMQVIEBVJIHO-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.04
Rot. Bonds5

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

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine (PubChem CID 79198588) has the molecular formula C12H22BrN3O and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine
PubChem CID79198588
Molecular FormulaC12H22BrN3O
Molecular Weight304.23 g/mol
Exact Mass303.09
IUPAC Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine
SMILESCCc1nn(C)c(CC(N)C(C)(C)OC)c1Br
InChIInChI=1S/C12H22BrN3O/c1-6-8-11(13)9(16(4)15-8)7-10(14)12(2,3)17-5/h10H,6-7,14H2,1-5H3
InChIKeySYOMQVIEBVJIHO-UHFFFAOYSA-N
XLogP2.04
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxybutan-2-amine
CID 79616432
tert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate
CID 83226584
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-1-amine
CID 83138601
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-ethoxy-3-methylbutan-2-amine
CID 116726183
3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79092896
(2R)-2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 106702766
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine
CID 79196955
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxybutan-2-amine
CID 105157635
4-bromo-5-[2-(chloromethyl)-3-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66036122
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxypentan-2-ol
CID 116710669
4-bromo-5-(3-bromo-2-methylpropyl)-3-ethyl-1-methylpyrazole
CID 66048082
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine?
The IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine (CID 79198588) is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine.
What is the SMILES notation for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine?
The canonical SMILES for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine is CCc1nn(C)c(CC(N)C(C)(C)OC)c1Br.
What is the InChIKey of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine?
The InChIKey is SYOMQVIEBVJIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3O/c1-6-8-11(13)9(16(4)15-8)7-10(14)12(2,3)17-5/h10H,6-7,14H2,1-5H3.
What are the key properties of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine?
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-amine has a molecular weight of 304.23 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 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-amine is sourced from PubChem (CID 79198588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).