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

C17H23N3S — CID 79206185

IUPACN-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccn(CC2Cc3ccccc3S2)n1
InChIInChI=1S/C17H23N3S/c1-13(2)10-18-11-15-7-8-20(19-15)12-16-9-14-5-3-4-6-17(14)21-16/h3-8,13,16,18H,9-12H2,1-2H3
InChIKeyJGBUUETUHWKCIG-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.35
Rot. Bonds6

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

N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 79206185) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID79206185
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC NameN-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccn(CC2Cc3ccccc3S2)n1
InChIInChI=1S/C17H23N3S/c1-13(2)10-18-11-15-7-8-20(19-15)12-16-9-14-5-3-4-6-17(14)21-16/h3-8,13,16,18H,9-12H2,1-2H3
InChIKeyJGBUUETUHWKCIG-UHFFFAOYSA-N
XLogP3.35
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.35
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-2-ylmethyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine (CID 79206185) is N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccn(CC2Cc3ccccc3S2)n1.
What is the InChIKey of N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is JGBUUETUHWKCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-13(2)10-18-11-15-7-8-20(19-15)12-16-9-14-5-3-4-6-17(14)21-16/h3-8,13,16,18H,9-12H2,1-2H3.
What are the key properties of N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 301.46 g/mol, XLogP of 3.35, 6 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-2-ylmethyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79206185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).