[7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

C16H21N3O — CID 56705937

IUPAC[7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESCCn1nc(C)c(-c2cccc3c2OC(CN)C3)c1C
InChIInChI=1S/C16H21N3O/c1-4-19-11(3)15(10(2)18-19)14-7-5-6-12-8-13(9-17)20-16(12)14/h5-7,13H,4,8-9,17H2,1-3H3
InChIKeyAIWYBQHBIYATQF-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.45
Rot. Bonds3

About [7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

[7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine (PubChem CID 56705937) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is [7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound Name[7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
PubChem CID56705937
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name[7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESCCn1nc(C)c(-c2cccc3c2OC(CN)C3)c1C
InChIInChI=1S/C16H21N3O/c1-4-19-11(3)15(10(2)18-19)14-7-5-6-12-8-13(9-17)20-16(12)14/h5-7,13H,4,8-9,17H2,1-3H3
InChIKeyAIWYBQHBIYATQF-UHFFFAOYSA-N
XLogP2.45
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The IUPAC name of [7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine (CID 56705937) is [7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for [7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The canonical SMILES for [7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine is CCn1nc(C)c(-c2cccc3c2OC(CN)C3)c1C.
What is the InChIKey of [7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The InChIKey is AIWYBQHBIYATQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-4-19-11(3)15(10(2)18-19)14-7-5-6-12-8-13(9-17)20-16(12)14/h5-7,13H,4,8-9,17H2,1-3H3.
What are the key properties of [7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
[7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine has a molecular weight of 271.36 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 56705937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).