3-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)butan-2-amine

C11H20BrN3O — CID 114663035

IUPAC3-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)butan-2-amine
SMILESCOCCNC(C)C(C)c1c(Br)cnn1C
InChIInChI=1S/C11H20BrN3O/c1-8(9(2)13-5-6-16-4)11-10(12)7-14-15(11)3/h7-9,13H,5-6H2,1-4H3
InChIKeyXQKPTPNSBVKGSB-UHFFFAOYSA-N
MW290.20 g/mol
LogP1.91
Rot. Bonds6

About 3-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)butan-2-amine

3-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)butan-2-amine (PubChem CID 114663035) has the molecular formula C11H20BrN3O and a molecular weight of 290.20 g/mol. Its IUPAC name is 3-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)butan-2-amine.

Molecular Properties

Compound Name3-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)butan-2-amine
PubChem CID114663035
Molecular FormulaC11H20BrN3O
Molecular Weight290.20 g/mol
Exact Mass289.08
IUPAC Name3-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)butan-2-amine
SMILESCOCCNC(C)C(C)c1c(Br)cnn1C
InChIInChI=1S/C11H20BrN3O/c1-8(9(2)13-5-6-16-4)11-10(12)7-14-15(11)3/h7-9,13H,5-6H2,1-4H3
InChIKeyXQKPTPNSBVKGSB-UHFFFAOYSA-N
XLogP1.91
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)butan-2-amine
CID 114663040
1-(4-bromo-1-methylpyrazol-5-yl)-2-methoxyethanol
CID 114643180
2-(4-bromo-1-methylpyrazol-5-yl)-2-methoxy-N-methylethanamine
CID 83843732
2-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)ethanamine
CID 114662838
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methylbutan-1-amine
CID 114666706
2-[(1R)-1-(4-bromo-1-methylpyrazol-5-yl)ethoxy]ethanol
CID 167129375
1-(4-bromo-1-methylpyrazol-5-yl)-2,3-dimethyl-N-propylbutan-1-amine
CID 105053947
1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-N,3-dimethylbutan-1-amine
CID 103029500
1-(4-bromo-1-methylpyrazol-5-yl)-2-methyl-N-propylpentan-1-amine
CID 105054370
1-(4-bromo-1-methylpyrazol-5-yl)-N-propylbutan-1-amine
CID 114647947
N-[(4-bromo-1-methylpyrazol-5-yl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 114646039
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-2,3-dimethylbutan-1-amine
CID 105043131

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)butan-2-amine?
The IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)butan-2-amine (CID 114663035) is 3-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)butan-2-amine.
What is the SMILES notation for 3-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)butan-2-amine?
The canonical SMILES for 3-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)butan-2-amine is COCCNC(C)C(C)c1c(Br)cnn1C.
What is the InChIKey of 3-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)butan-2-amine?
The InChIKey is XQKPTPNSBVKGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3O/c1-8(9(2)13-5-6-16-4)11-10(12)7-14-15(11)3/h7-9,13H,5-6H2,1-4H3.
What are the key properties of 3-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)butan-2-amine?
3-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)butan-2-amine has a molecular weight of 290.20 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)butan-2-amine is sourced from PubChem (CID 114663035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).