N-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine

C12H20BrN3O — CID 114654743

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1CC)C1CCOC1
InChIInChI=1S/C12H20BrN3O/c1-3-14-11(9-5-6-17-8-9)12-10(13)7-15-16(12)4-2/h7,9,11,14H,3-6,8H2,1-2H3
InChIKeyIVDQOEOHEWFYHP-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.35
Rot. Bonds5

About N-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine

N-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine (PubChem CID 114654743) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine
PubChem CID114654743
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1CC)C1CCOC1
InChIInChI=1S/C12H20BrN3O/c1-3-14-11(9-5-6-17-8-9)12-10(13)7-15-16(12)4-2/h7,9,11,14H,3-6,8H2,1-2H3
InChIKeyIVDQOEOHEWFYHP-UHFFFAOYSA-N
XLogP2.35
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine
CID 114654751
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-propan-2-ylcyclohexyl)methyl]ethanamine
CID 114655546
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 105040348
1-(4-bromo-1-ethylpyrazol-5-yl)-1-cyclopentyl-N-methylmethanamine
CID 114648216
[1-(4-bromo-1-ethylpyrazol-5-yl)-2-(oxolan-3-yl)ethyl]hydrazine
CID 105266145
N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 114658042
N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-methylcyclopentyl)methyl]propan-1-amine
CID 114655683
[(4-bromo-1-ethylpyrazol-5-yl)-cyclopentylmethyl]hydrazine
CID 105204420
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine
CID 105043044
N-[oxolan-3-yl(pyrimidin-2-yl)methyl]ethanamine
CID 63565130
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-(oxolan-3-yl)ethanamine
CID 114660263
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine
CID 105043138

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine (CID 114654743) is N-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine is CCNC(c1c(Br)cnn1CC)C1CCOC1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine?
The InChIKey is IVDQOEOHEWFYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-3-14-11(9-5-6-17-8-9)12-10(13)7-15-16(12)4-2/h7,9,11,14H,3-6,8H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine?
N-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine has a molecular weight of 302.22 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 114654743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).