N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine

C16H21N3S — CID 79226609

IUPACN-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(CC2CSc3ccccc32)c1
InChIInChI=1S/C16H21N3S/c1-12(2)17-7-13-8-18-19(9-13)10-14-11-20-16-6-4-3-5-15(14)16/h3-6,8-9,12,14,17H,7,10-11H2,1-2H3
InChIKeySTXLQSZASWRCLM-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.27
Rot. Bonds5

About N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine

N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine (PubChem CID 79226609) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine
PubChem CID79226609
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(CC2CSc3ccccc32)c1
InChIInChI=1S/C16H21N3S/c1-12(2)17-7-13-8-18-19(9-13)10-14-11-20-16-6-4-3-5-15(14)16/h3-6,8-9,12,14,17H,7,10-11H2,1-2H3
InChIKeySTXLQSZASWRCLM-UHFFFAOYSA-N
XLogP3.27
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine (CID 79226609) is N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cnn(CC2CSc3ccccc32)c1.
What is the InChIKey of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is STXLQSZASWRCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-12(2)17-7-13-8-18-19(9-13)10-14-11-20-16-6-4-3-5-15(14)16/h3-6,8-9,12,14,17H,7,10-11H2,1-2H3.
What are the key properties of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine?
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 287.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 79226609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).