1-(1-benzofuran-3-ylmethyl)-4-bromo-3-methylpyrazol-5-amine

C13H12BrN3O — CID 80701765

IUPAC1-(1-benzofuran-3-ylmethyl)-4-bromo-3-methylpyrazol-5-amine
SMILESCc1nn(Cc2coc3ccccc23)c(N)c1Br
InChIInChI=1S/C13H12BrN3O/c1-8-12(14)13(15)17(16-8)6-9-7-18-11-5-3-2-4-10(9)11/h2-5,7H,6,15H2,1H3
InChIKeyPKXUVKJZLUGWER-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.33
Rot. Bonds2

About 1-(1-benzofuran-3-ylmethyl)-4-bromo-3-methylpyrazol-5-amine

1-(1-benzofuran-3-ylmethyl)-4-bromo-3-methylpyrazol-5-amine (PubChem CID 80701765) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 1-(1-benzofuran-3-ylmethyl)-4-bromo-3-methylpyrazol-5-amine.

Molecular Properties

Compound Name1-(1-benzofuran-3-ylmethyl)-4-bromo-3-methylpyrazol-5-amine
PubChem CID80701765
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name1-(1-benzofuran-3-ylmethyl)-4-bromo-3-methylpyrazol-5-amine
SMILESCc1nn(Cc2coc3ccccc23)c(N)c1Br
InChIInChI=1S/C13H12BrN3O/c1-8-12(14)13(15)17(16-8)6-9-7-18-11-5-3-2-4-10(9)11/h2-5,7H,6,15H2,1H3
InChIKeyPKXUVKJZLUGWER-UHFFFAOYSA-N
XLogP3.33
TPSA56.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-3-ylmethyl)-4-bromo-3-methylpyrazol-5-amine?
The IUPAC name of 1-(1-benzofuran-3-ylmethyl)-4-bromo-3-methylpyrazol-5-amine (CID 80701765) is 1-(1-benzofuran-3-ylmethyl)-4-bromo-3-methylpyrazol-5-amine.
What is the SMILES notation for 1-(1-benzofuran-3-ylmethyl)-4-bromo-3-methylpyrazol-5-amine?
The canonical SMILES for 1-(1-benzofuran-3-ylmethyl)-4-bromo-3-methylpyrazol-5-amine is Cc1nn(Cc2coc3ccccc23)c(N)c1Br.
What is the InChIKey of 1-(1-benzofuran-3-ylmethyl)-4-bromo-3-methylpyrazol-5-amine?
The InChIKey is PKXUVKJZLUGWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-8-12(14)13(15)17(16-8)6-9-7-18-11-5-3-2-4-10(9)11/h2-5,7H,6,15H2,1H3.
What are the key properties of 1-(1-benzofuran-3-ylmethyl)-4-bromo-3-methylpyrazol-5-amine?
1-(1-benzofuran-3-ylmethyl)-4-bromo-3-methylpyrazol-5-amine has a molecular weight of 306.16 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-3-ylmethyl)-4-bromo-3-methylpyrazol-5-amine is sourced from PubChem (CID 80701765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).