3-bromo-1-(oxan-2-yl)pyrazol-4-amine

C8H12BrN3O — CID 130133317

IUPAC3-bromo-1-(oxan-2-yl)pyrazol-4-amine
SMILESNc1cn(C2CCCCO2)nc1Br
InChIInChI=1S/C8H12BrN3O/c9-8-6(10)5-12(11-8)7-3-1-2-4-13-7/h5,7H,1-4,10H2
InChIKeyXQJDMMCUSNZUTI-UHFFFAOYSA-N
MW246.11 g/mol
LogP1.93
Rot. Bonds1

About 3-bromo-1-(oxan-2-yl)pyrazol-4-amine

3-bromo-1-(oxan-2-yl)pyrazol-4-amine (PubChem CID 130133317) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 3-bromo-1-(oxan-2-yl)pyrazol-4-amine.

Molecular Properties

Compound Name3-bromo-1-(oxan-2-yl)pyrazol-4-amine
PubChem CID130133317
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name3-bromo-1-(oxan-2-yl)pyrazol-4-amine
SMILESNc1cn(C2CCCCO2)nc1Br
InChIInChI=1S/C8H12BrN3O/c9-8-6(10)5-12(11-8)7-3-1-2-4-13-7/h5,7H,1-4,10H2
InChIKeyXQJDMMCUSNZUTI-UHFFFAOYSA-N
XLogP1.93
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(oxan-2-yl)pyrazol-4-amine?
The IUPAC name of 3-bromo-1-(oxan-2-yl)pyrazol-4-amine (CID 130133317) is 3-bromo-1-(oxan-2-yl)pyrazol-4-amine.
What is the SMILES notation for 3-bromo-1-(oxan-2-yl)pyrazol-4-amine?
The canonical SMILES for 3-bromo-1-(oxan-2-yl)pyrazol-4-amine is Nc1cn(C2CCCCO2)nc1Br.
What is the InChIKey of 3-bromo-1-(oxan-2-yl)pyrazol-4-amine?
The InChIKey is XQJDMMCUSNZUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c9-8-6(10)5-12(11-8)7-3-1-2-4-13-7/h5,7H,1-4,10H2.
What are the key properties of 3-bromo-1-(oxan-2-yl)pyrazol-4-amine?
3-bromo-1-(oxan-2-yl)pyrazol-4-amine has a molecular weight of 246.11 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(oxan-2-yl)pyrazol-4-amine is sourced from PubChem (CID 130133317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).