1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethylpyrazol-4-yl]ethanol

C16H20N2OS — CID 79227384

IUPAC1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethylpyrazol-4-yl]ethanol
SMILESCc1nn(CC2Cc3ccccc3S2)c(C)c1C(C)O
InChIInChI=1S/C16H20N2OS/c1-10-16(12(3)19)11(2)18(17-10)9-14-8-13-6-4-5-7-15(13)20-14/h4-7,12,14,19H,8-9H2,1-3H3
InChIKeyGWYSRHWOEBGTOK-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.27
Rot. Bonds3

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

1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethylpyrazol-4-yl]ethanol (PubChem CID 79227384) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethylpyrazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethylpyrazol-4-yl]ethanol
PubChem CID79227384
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethylpyrazol-4-yl]ethanol
SMILESCc1nn(CC2Cc3ccccc3S2)c(C)c1C(C)O
InChIInChI=1S/C16H20N2OS/c1-10-16(12(3)19)11(2)18(17-10)9-14-8-13-6-4-5-7-15(13)20-14/h4-7,12,14,19H,8-9H2,1-3H3
InChIKeyGWYSRHWOEBGTOK-UHFFFAOYSA-N
XLogP3.27
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethylpyrazol-4-yl]ethanol?
The IUPAC name of 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethylpyrazol-4-yl]ethanol (CID 79227384) is 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethylpyrazol-4-yl]ethanol.
What is the SMILES notation for 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethylpyrazol-4-yl]ethanol?
The canonical SMILES for 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethylpyrazol-4-yl]ethanol is Cc1nn(CC2Cc3ccccc3S2)c(C)c1C(C)O.
What is the InChIKey of 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethylpyrazol-4-yl]ethanol?
The InChIKey is GWYSRHWOEBGTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-10-16(12(3)19)11(2)18(17-10)9-14-8-13-6-4-5-7-15(13)20-14/h4-7,12,14,19H,8-9H2,1-3H3.
What are the key properties of 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethylpyrazol-4-yl]ethanol?
1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethylpyrazol-4-yl]ethanol has a molecular weight of 288.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,5-dimethylpyrazol-4-yl]ethanol is sourced from PubChem (CID 79227384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).