N-[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine

C16H28BrN3O — CID 114660474

IUPACN-[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1CCCCO1)c1c(Br)cnn1C(C)C
InChIInChI=1S/C16H28BrN3O/c1-4-8-18-15(10-13-7-5-6-9-21-13)16-14(17)11-19-20(16)12(2)3/h11-13,15,18H,4-10H2,1-3H3
InChIKeyDDOIWIVXKUODGU-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.23
Rot. Bonds7

About N-[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine

N-[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine (PubChem CID 114660474) has the molecular formula C16H28BrN3O and a molecular weight of 358.32 g/mol. Its IUPAC name is N-[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine
PubChem CID114660474
Molecular FormulaC16H28BrN3O
Molecular Weight358.32 g/mol
Exact Mass357.14
IUPAC NameN-[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1CCCCO1)c1c(Br)cnn1C(C)C
InChIInChI=1S/C16H28BrN3O/c1-4-8-18-15(10-13-7-5-6-9-21-13)16-14(17)11-19-20(16)12(2)3/h11-13,15,18H,4-10H2,1-3H3
InChIKeyDDOIWIVXKUODGU-UHFFFAOYSA-N
XLogP4.23
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-(oxan-2-yl)ethanamine
CID 114660447
N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine
CID 114660477
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methyl-N-propylpentan-1-amine
CID 114648745
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 114647467
N-[6-bicyclo[3.1.0]hexanyl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine
CID 105042082
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 105042381
N-[2-(oxan-2-yl)-1-(3-propyltriazol-4-yl)ethyl]propan-1-amine
CID 114689062
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methylcyclopropyl)methyl]propan-1-amine
CID 114655928
N-[2-cyclobutyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethyl]propan-1-amine
CID 103169666
N-[1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-(oxolan-3-yl)ethyl]propan-1-amine
CID 114660266
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanol
CID 103547630
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclohexyl)methyl]propan-1-amine
CID 106830600

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine (CID 114660474) is N-[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine is CCCNC(CC1CCCCO1)c1c(Br)cnn1C(C)C.
What is the InChIKey of N-[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine?
The InChIKey is DDOIWIVXKUODGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3O/c1-4-8-18-15(10-13-7-5-6-9-21-13)16-14(17)11-19-20(16)12(2)3/h11-13,15,18H,4-10H2,1-3H3.
What are the key properties of N-[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine?
N-[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine has a molecular weight of 358.32 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 114660474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).