1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxy-N,3-dimethylbutan-1-amine

C13H24BrN3O — CID 105183990

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxy-N,3-dimethylbutan-1-amine
SMILESCNC(CC(C)COC)c1c(Br)cnn1C(C)C
InChIInChI=1S/C13H24BrN3O/c1-9(2)17-13(11(14)7-16-17)12(15-4)6-10(3)8-18-5/h7,9-10,12,15H,6,8H2,1-5H3
InChIKeyNRBSKDZCEGVWJB-UHFFFAOYSA-N
MW318.26 g/mol
LogP3.16
Rot. Bonds7

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

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxy-N,3-dimethylbutan-1-amine (PubChem CID 105183990) has the molecular formula C13H24BrN3O and a molecular weight of 318.26 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxy-N,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxy-N,3-dimethylbutan-1-amine
PubChem CID105183990
Molecular FormulaC13H24BrN3O
Molecular Weight318.26 g/mol
Exact Mass317.11
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxy-N,3-dimethylbutan-1-amine
SMILESCNC(CC(C)COC)c1c(Br)cnn1C(C)C
InChIInChI=1S/C13H24BrN3O/c1-9(2)17-13(11(14)7-16-17)12(15-4)6-10(3)8-18-5/h7,9-10,12,15H,6,8H2,1-5H3
InChIKeyNRBSKDZCEGVWJB-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methoxy-N,3-dimethylbutan-1-amine
CID 105183405
[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylpentyl]hydrazine
CID 105337015
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine
CID 105041983
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(4-chlorophenyl)-N-methylethanamine
CID 114647352
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-N,3,4,4-tetramethylpentan-1-amine
CID 105048330
[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutyl]hydrazine
CID 103025491
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-thiophen-2-ylethanamine
CID 114649429
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 114648607
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoro-N-methylethanamine
CID 103517138
1-(4-bromo-1-ethylpyrazol-5-yl)-4-methoxy-N-methylbutan-1-amine
CID 114653359
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-(oxan-2-yl)ethanamine
CID 114660447
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine
CID 105042049

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxy-N,3-dimethylbutan-1-amine?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxy-N,3-dimethylbutan-1-amine (CID 105183990) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxy-N,3-dimethylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxy-N,3-dimethylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxy-N,3-dimethylbutan-1-amine is CNC(CC(C)COC)c1c(Br)cnn1C(C)C.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxy-N,3-dimethylbutan-1-amine?
The InChIKey is NRBSKDZCEGVWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3O/c1-9(2)17-13(11(14)7-16-17)12(15-4)6-10(3)8-18-5/h7,9-10,12,15H,6,8H2,1-5H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxy-N,3-dimethylbutan-1-amine?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxy-N,3-dimethylbutan-1-amine has a molecular weight of 318.26 g/mol, XLogP of 3.16, 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-propan-2-ylpyrazol-5-yl)-4-methoxy-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 105183990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).