4-bromo-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylpyrazol-5-amine

C15H18BrN3O — CID 64509273

IUPAC4-bromo-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylpyrazol-5-amine
SMILESCc1nn(Cc2cccc3c2OC(C)(C)C3)c(N)c1Br
InChIInChI=1S/C15H18BrN3O/c1-9-12(16)14(17)19(18-9)8-11-6-4-5-10-7-15(2,3)20-13(10)11/h4-6H,7-8,17H2,1-3H3
InChIKeyCLJBVHJCPZPLPJ-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.30
Rot. Bonds2

About 4-bromo-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylpyrazol-5-amine

4-bromo-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylpyrazol-5-amine (PubChem CID 64509273) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 4-bromo-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylpyrazol-5-amine.

Molecular Properties

Compound Name4-bromo-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylpyrazol-5-amine
PubChem CID64509273
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name4-bromo-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylpyrazol-5-amine
SMILESCc1nn(Cc2cccc3c2OC(C)(C)C3)c(N)c1Br
InChIInChI=1S/C15H18BrN3O/c1-9-12(16)14(17)19(18-9)8-11-6-4-5-10-7-15(2,3)20-13(10)11/h4-6H,7-8,17H2,1-3H3
InChIKeyCLJBVHJCPZPLPJ-UHFFFAOYSA-N
XLogP3.30
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylpyrazol-5-amine?
The IUPAC name of 4-bromo-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylpyrazol-5-amine (CID 64509273) is 4-bromo-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylpyrazol-5-amine.
What is the SMILES notation for 4-bromo-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylpyrazol-5-amine?
The canonical SMILES for 4-bromo-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylpyrazol-5-amine is Cc1nn(Cc2cccc3c2OC(C)(C)C3)c(N)c1Br.
What is the InChIKey of 4-bromo-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylpyrazol-5-amine?
The InChIKey is CLJBVHJCPZPLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-9-12(16)14(17)19(18-9)8-11-6-4-5-10-7-15(2,3)20-13(10)11/h4-6H,7-8,17H2,1-3H3.
What are the key properties of 4-bromo-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylpyrazol-5-amine?
4-bromo-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylpyrazol-5-amine has a molecular weight of 336.23 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylpyrazol-5-amine is sourced from PubChem (CID 64509273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).