1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine

C15H28BrN3O — CID 103029386

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine
SMILESCCCNC(CC(C)(C)OC)c1c(Br)cnn1C(C)C
InChIInChI=1S/C15H28BrN3O/c1-7-8-17-13(9-15(4,5)20-6)14-12(16)10-18-19(14)11(2)3/h10-11,13,17H,7-9H2,1-6H3
InChIKeyLHUCKBYKIISNRW-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.08
Rot. Bonds8

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine (PubChem CID 103029386) has the molecular formula C15H28BrN3O and a molecular weight of 346.31 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine
PubChem CID103029386
Molecular FormulaC15H28BrN3O
Molecular Weight346.31 g/mol
Exact Mass345.14
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine
SMILESCCCNC(CC(C)(C)OC)c1c(Br)cnn1C(C)C
InChIInChI=1S/C15H28BrN3O/c1-7-8-17-13(9-15(4,5)20-6)14-12(16)10-18-19(14)11(2)3/h10-11,13,17H,7-9H2,1-6H3
InChIKeyLHUCKBYKIISNRW-UHFFFAOYSA-N
XLogP4.08
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.08
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-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine (CID 103029386) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine is CCCNC(CC(C)(C)OC)c1c(Br)cnn1C(C)C.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine?
The InChIKey is LHUCKBYKIISNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrN3O/c1-7-8-17-13(9-15(4,5)20-6)14-12(16)10-18-19(14)11(2)3/h10-11,13,17H,7-9H2,1-6H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine has a molecular weight of 346.31 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 103029386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).