4-bromo-1-(oxan-4-ylmethyl)pyrazol-5-amine

C9H14BrN3O — CID 62386888

IUPAC4-bromo-1-(oxan-4-ylmethyl)pyrazol-5-amine
SMILESNc1c(Br)cnn1CC1CCOCC1
InChIInChI=1S/C9H14BrN3O/c10-8-5-12-13(9(8)11)6-7-1-3-14-4-2-7/h5,7H,1-4,6,11H2
InChIKeyKTZWGSZBQLPXAY-UHFFFAOYSA-N
MW260.13 g/mol
LogP1.65
Rot. Bonds2

About 4-bromo-1-(oxan-4-ylmethyl)pyrazol-5-amine

4-bromo-1-(oxan-4-ylmethyl)pyrazol-5-amine (PubChem CID 62386888) has the molecular formula C9H14BrN3O and a molecular weight of 260.13 g/mol. Its IUPAC name is 4-bromo-1-(oxan-4-ylmethyl)pyrazol-5-amine.

Molecular Properties

Compound Name4-bromo-1-(oxan-4-ylmethyl)pyrazol-5-amine
PubChem CID62386888
Molecular FormulaC9H14BrN3O
Molecular Weight260.13 g/mol
Exact Mass259.03
IUPAC Name4-bromo-1-(oxan-4-ylmethyl)pyrazol-5-amine
SMILESNc1c(Br)cnn1CC1CCOCC1
InChIInChI=1S/C9H14BrN3O/c10-8-5-12-13(9(8)11)6-7-1-3-14-4-2-7/h5,7H,1-4,6,11H2
InChIKeyKTZWGSZBQLPXAY-UHFFFAOYSA-N
XLogP1.65
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.65
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-4-ylmethyl)pyrazol-5-amine?
The IUPAC name of 4-bromo-1-(oxan-4-ylmethyl)pyrazol-5-amine (CID 62386888) is 4-bromo-1-(oxan-4-ylmethyl)pyrazol-5-amine.
What is the SMILES notation for 4-bromo-1-(oxan-4-ylmethyl)pyrazol-5-amine?
The canonical SMILES for 4-bromo-1-(oxan-4-ylmethyl)pyrazol-5-amine is Nc1c(Br)cnn1CC1CCOCC1.
What is the InChIKey of 4-bromo-1-(oxan-4-ylmethyl)pyrazol-5-amine?
The InChIKey is KTZWGSZBQLPXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O/c10-8-5-12-13(9(8)11)6-7-1-3-14-4-2-7/h5,7H,1-4,6,11H2.
What are the key properties of 4-bromo-1-(oxan-4-ylmethyl)pyrazol-5-amine?
4-bromo-1-(oxan-4-ylmethyl)pyrazol-5-amine has a molecular weight of 260.13 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(oxan-4-ylmethyl)pyrazol-5-amine is sourced from PubChem (CID 62386888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).