N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine

C14H24BrN3O2 — CID 105043138

IUPACN-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1CCOC)C1COC(C)C1
InChIInChI=1S/C14H24BrN3O2/c1-4-16-13(11-7-10(2)20-9-11)14-12(15)8-17-18(14)5-6-19-3/h8,10-11,13,16H,4-7,9H2,1-3H3
InChIKeyJWTZMJPQOLKRMJ-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.37
Rot. Bonds7

About N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine

N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine (PubChem CID 105043138) has the molecular formula C14H24BrN3O2 and a molecular weight of 346.27 g/mol. Its IUPAC name is N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine
PubChem CID105043138
Molecular FormulaC14H24BrN3O2
Molecular Weight346.27 g/mol
Exact Mass345.11
IUPAC NameN-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1CCOC)C1COC(C)C1
InChIInChI=1S/C14H24BrN3O2/c1-4-16-13(11-7-10(2)20-9-11)14-12(15)8-17-18(14)5-6-19-3/h8,10-11,13,16H,4-7,9H2,1-3H3
InChIKeyJWTZMJPQOLKRMJ-UHFFFAOYSA-N
XLogP2.37
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromo-1-propylpyrazol-5-yl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 105041559
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine
CID 105043044
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 114659442
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine
CID 103547194
N-[(1,4-dimethylpyrazol-5-yl)-(5-methyloxolan-3-yl)methyl]ethanamine
CID 112742602
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-cyclopentyl-N-methylmethanamine
CID 114648229
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methyloxolan-2-yl)methyl]propan-1-amine
CID 105042952
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N,2-diethylbutan-1-amine
CID 105042924
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]hydrazine
CID 105337280
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-2,3-dimethylbutan-1-amine
CID 105043131
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 105184211
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-methyloxolan-3-yl)methanol
CID 115834962

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine (CID 105043138) is N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine is CCNC(c1c(Br)cnn1CCOC)C1COC(C)C1.
What is the InChIKey of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine?
The InChIKey is JWTZMJPQOLKRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O2/c1-4-16-13(11-7-10(2)20-9-11)14-12(15)8-17-18(14)5-6-19-3/h8,10-11,13,16H,4-7,9H2,1-3H3.
What are the key properties of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine?
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine has a molecular weight of 346.27 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 105043138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).