4-bromo-1-(oxan-2-yl)pyrazol-5-amine

C8H12BrN3O — CID 130133318

IUPAC4-bromo-1-(oxan-2-yl)pyrazol-5-amine
SMILESNc1c(Br)cnn1C1CCCCO1
InChIInChI=1S/C8H12BrN3O/c9-6-5-11-12(8(6)10)7-3-1-2-4-13-7/h5,7H,1-4,10H2
InChIKeyHNQYYXZGPPLOHO-UHFFFAOYSA-N
MW246.11 g/mol
LogP1.93
Rot. Bonds1

About 4-bromo-1-(oxan-2-yl)pyrazol-5-amine

4-bromo-1-(oxan-2-yl)pyrazol-5-amine (PubChem CID 130133318) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 4-bromo-1-(oxan-2-yl)pyrazol-5-amine.

Molecular Properties

Compound Name4-bromo-1-(oxan-2-yl)pyrazol-5-amine
PubChem CID130133318
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name4-bromo-1-(oxan-2-yl)pyrazol-5-amine
SMILESNc1c(Br)cnn1C1CCCCO1
InChIInChI=1S/C8H12BrN3O/c9-6-5-11-12(8(6)10)7-3-1-2-4-13-7/h5,7H,1-4,10H2
InChIKeyHNQYYXZGPPLOHO-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 4-bromo-1-(oxan-2-yl)pyrazol-5-amine?
The IUPAC name of 4-bromo-1-(oxan-2-yl)pyrazol-5-amine (CID 130133318) is 4-bromo-1-(oxan-2-yl)pyrazol-5-amine.
What is the SMILES notation for 4-bromo-1-(oxan-2-yl)pyrazol-5-amine?
The canonical SMILES for 4-bromo-1-(oxan-2-yl)pyrazol-5-amine is Nc1c(Br)cnn1C1CCCCO1.
What is the InChIKey of 4-bromo-1-(oxan-2-yl)pyrazol-5-amine?
The InChIKey is HNQYYXZGPPLOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c9-6-5-11-12(8(6)10)7-3-1-2-4-13-7/h5,7H,1-4,10H2.
What are the key properties of 4-bromo-1-(oxan-2-yl)pyrazol-5-amine?
4-bromo-1-(oxan-2-yl)pyrazol-5-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 4-bromo-1-(oxan-2-yl)pyrazol-5-amine is sourced from PubChem (CID 130133318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).