1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine

C13H24BrN3O — CID 103029502

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine
SMILESCCCNC(CC(C)(C)OC)c1c(Br)cnn1C
InChIInChI=1S/C13H24BrN3O/c1-6-7-15-11(8-13(2,3)18-5)12-10(14)9-16-17(12)4/h9,11,15H,6-8H2,1-5H3
InChIKeyNQFYBUYHLJFHCH-UHFFFAOYSA-N
MW318.26 g/mol
LogP3.04
Rot. Bonds7

About 1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine

1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine (PubChem CID 103029502) has the molecular formula C13H24BrN3O and a molecular weight of 318.26 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine
PubChem CID103029502
Molecular FormulaC13H24BrN3O
Molecular Weight318.26 g/mol
Exact Mass317.11
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine
SMILESCCCNC(CC(C)(C)OC)c1c(Br)cnn1C
InChIInChI=1S/C13H24BrN3O/c1-6-7-15-11(8-13(2,3)18-5)12-10(14)9-16-17(12)4/h9,11,15H,6-8H2,1-5H3
InChIKeyNQFYBUYHLJFHCH-UHFFFAOYSA-N
XLogP3.04
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine (CID 103029502) is 1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine is CCCNC(CC(C)(C)OC)c1c(Br)cnn1C.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine?
The InChIKey is NQFYBUYHLJFHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3O/c1-6-7-15-11(8-13(2,3)18-5)12-10(14)9-16-17(12)4/h9,11,15H,6-8H2,1-5H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine?
1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine has a molecular weight of 318.26 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 103029502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).