2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine

C13H22BrN3O — CID 62566035

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine
SMILESCc1nn(C(C)CNCC2CCCO2)c(C)c1Br
InChIInChI=1S/C13H22BrN3O/c1-9(7-15-8-12-5-4-6-18-12)17-11(3)13(14)10(2)16-17/h9,12,15H,4-8H2,1-3H3
InChIKeyIHQGHBYSVJSMTA-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.59
Rot. Bonds5

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine (PubChem CID 62566035) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine
PubChem CID62566035
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine
SMILESCc1nn(C(C)CNCC2CCCO2)c(C)c1Br
InChIInChI=1S/C13H22BrN3O/c1-9(7-15-8-12-5-4-6-18-12)17-11(3)13(14)10(2)16-17/h9,12,15H,4-8H2,1-3H3
InChIKeyIHQGHBYSVJSMTA-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine (CID 62566035) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine is Cc1nn(C(C)CNCC2CCCO2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine?
The InChIKey is IHQGHBYSVJSMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-9(7-15-8-12-5-4-6-18-12)17-11(3)13(14)10(2)16-17/h9,12,15H,4-8H2,1-3H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine has a molecular weight of 316.24 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 62566035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).