4-bromo-1-(oxan-4-yloxymethyl)pyrazol-3-amine

C9H14BrN3O2 — CID 165481945

IUPAC4-bromo-1-(oxan-4-yloxymethyl)pyrazol-3-amine
SMILESNc1nn(COC2CCOCC2)cc1Br
InChIInChI=1S/C9H14BrN3O2/c10-8-5-13(12-9(8)11)6-15-7-1-3-14-4-2-7/h5,7H,1-4,6H2,(H2,11,12)
InChIKeyDJMMYDMCYITUME-UHFFFAOYSA-N
MW276.13 g/mol
LogP1.38
Rot. Bonds3

About 4-bromo-1-(oxan-4-yloxymethyl)pyrazol-3-amine

4-bromo-1-(oxan-4-yloxymethyl)pyrazol-3-amine (PubChem CID 165481945) has the molecular formula C9H14BrN3O2 and a molecular weight of 276.13 g/mol. Its IUPAC name is 4-bromo-1-(oxan-4-yloxymethyl)pyrazol-3-amine.

Molecular Properties

Compound Name4-bromo-1-(oxan-4-yloxymethyl)pyrazol-3-amine
PubChem CID165481945
Molecular FormulaC9H14BrN3O2
Molecular Weight276.13 g/mol
Exact Mass275.03
IUPAC Name4-bromo-1-(oxan-4-yloxymethyl)pyrazol-3-amine
SMILESNc1nn(COC2CCOCC2)cc1Br
InChIInChI=1S/C9H14BrN3O2/c10-8-5-13(12-9(8)11)6-15-7-1-3-14-4-2-7/h5,7H,1-4,6H2,(H2,11,12)
InChIKeyDJMMYDMCYITUME-UHFFFAOYSA-N
XLogP1.38
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-bromo-1-(oxan-4-yloxymethyl)pyrazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(oxan-4-yloxymethyl)pyrazol-3-amine?
The IUPAC name of 4-bromo-1-(oxan-4-yloxymethyl)pyrazol-3-amine (CID 165481945) is 4-bromo-1-(oxan-4-yloxymethyl)pyrazol-3-amine.
What is the SMILES notation for 4-bromo-1-(oxan-4-yloxymethyl)pyrazol-3-amine?
The canonical SMILES for 4-bromo-1-(oxan-4-yloxymethyl)pyrazol-3-amine is Nc1nn(COC2CCOCC2)cc1Br.
What is the InChIKey of 4-bromo-1-(oxan-4-yloxymethyl)pyrazol-3-amine?
The InChIKey is DJMMYDMCYITUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2/c10-8-5-13(12-9(8)11)6-15-7-1-3-14-4-2-7/h5,7H,1-4,6H2,(H2,11,12).
What are the key properties of 4-bromo-1-(oxan-4-yloxymethyl)pyrazol-3-amine?
4-bromo-1-(oxan-4-yloxymethyl)pyrazol-3-amine has a molecular weight of 276.13 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(oxan-4-yloxymethyl)pyrazol-3-amine is sourced from PubChem (CID 165481945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).