3-(5-bromo-1-benzofuran-2-yl)-1-butylpyrazol-4-amine

C15H16BrN3O — CID 83222303

IUPAC3-(5-bromo-1-benzofuran-2-yl)-1-butylpyrazol-4-amine
SMILESCCCCn1cc(N)c(-c2cc3cc(Br)ccc3o2)n1
InChIInChI=1S/C15H16BrN3O/c1-2-3-6-19-9-12(17)15(18-19)14-8-10-7-11(16)4-5-13(10)20-14/h4-5,7-9H,2-3,6,17H2,1H3
InChIKeyDFKCDVALWQVCPN-UHFFFAOYSA-N
MW334.22 g/mol
LogP4.44
Rot. Bonds4

About 3-(5-bromo-1-benzofuran-2-yl)-1-butylpyrazol-4-amine

3-(5-bromo-1-benzofuran-2-yl)-1-butylpyrazol-4-amine (PubChem CID 83222303) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-yl)-1-butylpyrazol-4-amine.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-yl)-1-butylpyrazol-4-amine
PubChem CID83222303
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name3-(5-bromo-1-benzofuran-2-yl)-1-butylpyrazol-4-amine
SMILESCCCCn1cc(N)c(-c2cc3cc(Br)ccc3o2)n1
InChIInChI=1S/C15H16BrN3O/c1-2-3-6-19-9-12(17)15(18-19)14-8-10-7-11(16)4-5-13(10)20-14/h4-5,7-9H,2-3,6,17H2,1H3
InChIKeyDFKCDVALWQVCPN-UHFFFAOYSA-N
XLogP4.44
TPSA56.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-yl)-1-butylpyrazol-4-amine?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-yl)-1-butylpyrazol-4-amine (CID 83222303) is 3-(5-bromo-1-benzofuran-2-yl)-1-butylpyrazol-4-amine.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-yl)-1-butylpyrazol-4-amine?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-yl)-1-butylpyrazol-4-amine is CCCCn1cc(N)c(-c2cc3cc(Br)ccc3o2)n1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-yl)-1-butylpyrazol-4-amine?
The InChIKey is DFKCDVALWQVCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-2-3-6-19-9-12(17)15(18-19)14-8-10-7-11(16)4-5-13(10)20-14/h4-5,7-9H,2-3,6,17H2,1H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-yl)-1-butylpyrazol-4-amine?
3-(5-bromo-1-benzofuran-2-yl)-1-butylpyrazol-4-amine has a molecular weight of 334.22 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-yl)-1-butylpyrazol-4-amine is sourced from PubChem (CID 83222303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).