[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazol-4-yl]methanamine

C17H23N3S — CID 82699746

IUPAC[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazol-4-yl]methanamine
SMILESCCc1nn(CC2CSc3ccccc32)c(CC)c1CN
InChIInChI=1S/C17H23N3S/c1-3-15-14(9-18)16(4-2)20(19-15)10-12-11-21-17-8-6-5-7-13(12)17/h5-8,12H,3-4,9-11,18H2,1-2H3
InChIKeyIWQSXPUJAKXLBR-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.36
Rot. Bonds5

About [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazol-4-yl]methanamine

[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazol-4-yl]methanamine (PubChem CID 82699746) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazol-4-yl]methanamine
PubChem CID82699746
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazol-4-yl]methanamine
SMILESCCc1nn(CC2CSc3ccccc32)c(CC)c1CN
InChIInChI=1S/C17H23N3S/c1-3-15-14(9-18)16(4-2)20(19-15)10-12-11-21-17-8-6-5-7-13(12)17/h5-8,12H,3-4,9-11,18H2,1-2H3
InChIKeyIWQSXPUJAKXLBR-UHFFFAOYSA-N
XLogP3.36
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazol-4-yl]methanamine?
The IUPAC name of [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazol-4-yl]methanamine (CID 82699746) is [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazol-4-yl]methanamine.
What is the SMILES notation for [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazol-4-yl]methanamine?
The canonical SMILES for [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazol-4-yl]methanamine is CCc1nn(CC2CSc3ccccc32)c(CC)c1CN.
What is the InChIKey of [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazol-4-yl]methanamine?
The InChIKey is IWQSXPUJAKXLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-3-15-14(9-18)16(4-2)20(19-15)10-12-11-21-17-8-6-5-7-13(12)17/h5-8,12H,3-4,9-11,18H2,1-2H3.
What are the key properties of [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazol-4-yl]methanamine?
[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazol-4-yl]methanamine has a molecular weight of 301.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,5-diethylpyrazol-4-yl]methanamine is sourced from PubChem (CID 82699746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).