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

C16H21N3S — CID 79223338

IUPACN-[[2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccnn1CC1Cc2ccccc2S1
InChIInChI=1S/C16H21N3S/c1-12(2)17-10-14-7-8-18-19(14)11-15-9-13-5-3-4-6-16(13)20-15/h3-8,12,15,17H,9-11H2,1-2H3
InChIKeyUFSKAMLKBACGOD-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.10
Rot. Bonds5

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

N-[[2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]propan-2-amine (PubChem CID 79223338) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[[2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]propan-2-amine
PubChem CID79223338
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN-[[2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccnn1CC1Cc2ccccc2S1
InChIInChI=1S/C16H21N3S/c1-12(2)17-10-14-7-8-18-19(14)11-15-9-13-5-3-4-6-16(13)20-15/h3-8,12,15,17H,9-11H2,1-2H3
InChIKeyUFSKAMLKBACGOD-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]propan-2-amine (CID 79223338) is N-[[2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]propan-2-amine is CC(C)NCc1ccnn1CC1Cc2ccccc2S1.
What is the InChIKey of N-[[2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]propan-2-amine?
The InChIKey is UFSKAMLKBACGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-12(2)17-10-14-7-8-18-19(14)11-15-9-13-5-3-4-6-16(13)20-15/h3-8,12,15,17H,9-11H2,1-2H3.
What are the key properties of N-[[2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]propan-2-amine?
N-[[2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]propan-2-amine has a molecular weight of 287.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 79223338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).