2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine

C13H22BrN3O — CID 104998317

IUPAC2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine
SMILESCCn1nc(C)c(Br)c1CC(N)C1OCCC1C
InChIInChI=1S/C13H22BrN3O/c1-4-17-11(12(14)9(3)16-17)7-10(15)13-8(2)5-6-18-13/h8,10,13H,4-7,15H2,1-3H3
InChIKeyOGOGMFDTYUQJTM-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.27
Rot. Bonds4

About 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine

2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine (PubChem CID 104998317) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine
PubChem CID104998317
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine
SMILESCCn1nc(C)c(Br)c1CC(N)C1OCCC1C
InChIInChI=1S/C13H22BrN3O/c1-4-17-11(12(14)9(3)16-17)7-10(15)13-8(2)5-6-18-13/h8,10,13H,4-7,15H2,1-3H3
InChIKeyOGOGMFDTYUQJTM-UHFFFAOYSA-N
XLogP2.27
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine?
The IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine (CID 104998317) is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine is CCn1nc(C)c(Br)c1CC(N)C1OCCC1C.
What is the InChIKey of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine?
The InChIKey is OGOGMFDTYUQJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-4-17-11(12(14)9(3)16-17)7-10(15)13-8(2)5-6-18-13/h8,10,13H,4-7,15H2,1-3H3.
What are the key properties of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine?
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine has a molecular weight of 316.24 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine is sourced from PubChem (CID 104998317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).