N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine

C13H22BrN3O — CID 62564876

IUPACN-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine
SMILESCc1nn(CCNC(C)C2CCCO2)c(C)c1Br
InChIInChI=1S/C13H22BrN3O/c1-9(12-5-4-8-18-12)15-6-7-17-11(3)13(14)10(2)16-17/h9,12,15H,4-8H2,1-3H3
InChIKeyCKSFXOHVSMZUQS-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.42
Rot. Bonds5

About N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine

N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine (PubChem CID 62564876) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine
PubChem CID62564876
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC NameN-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine
SMILESCc1nn(CCNC(C)C2CCCO2)c(C)c1Br
InChIInChI=1S/C13H22BrN3O/c1-9(12-5-4-8-18-12)15-6-7-17-11(3)13(14)10(2)16-17/h9,12,15H,4-8H2,1-3H3
InChIKeyCKSFXOHVSMZUQS-UHFFFAOYSA-N
XLogP2.42
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine (CID 62564876) is N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine is Cc1nn(CCNC(C)C2CCCO2)c(C)c1Br.
What is the InChIKey of N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine?
The InChIKey is CKSFXOHVSMZUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-9(12-5-4-8-18-12)15-6-7-17-11(3)13(14)10(2)16-17/h9,12,15H,4-8H2,1-3H3.
What are the key properties of N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine?
N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine has a molecular weight of 316.24 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 62564876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).