2-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol

C19H23N3OS — CID 42514032

IUPAC2-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol
SMILESCc1ccc(-c2[nH]ncc2CN(CCO)Cc2cccs2)cc1C
InChIInChI=1S/C19H23N3OS/c1-14-5-6-16(10-15(14)2)19-17(11-20-21-19)12-22(7-8-23)13-18-4-3-9-24-18/h3-6,9-11,23H,7-8,12-13H2,1-2H3,(H,20,21)
InChIKeyGTJSYVMJCFPARO-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.75
Rot. Bonds7

About 2-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol

2-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol (PubChem CID 42514032) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol
PubChem CID42514032
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name2-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol
SMILESCc1ccc(-c2[nH]ncc2CN(CCO)Cc2cccs2)cc1C
InChIInChI=1S/C19H23N3OS/c1-14-5-6-16(10-15(14)2)19-17(11-20-21-19)12-22(7-8-23)13-18-4-3-9-24-18/h3-6,9-11,23H,7-8,12-13H2,1-2H3,(H,20,21)
InChIKeyGTJSYVMJCFPARO-UHFFFAOYSA-N
XLogP3.75
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol?
The IUPAC name of 2-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol (CID 42514032) is 2-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol.
What is the SMILES notation for 2-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol?
The canonical SMILES for 2-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol is Cc1ccc(-c2[nH]ncc2CN(CCO)Cc2cccs2)cc1C.
What is the InChIKey of 2-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol?
The InChIKey is GTJSYVMJCFPARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-14-5-6-16(10-15(14)2)19-17(11-20-21-19)12-22(7-8-23)13-18-4-3-9-24-18/h3-6,9-11,23H,7-8,12-13H2,1-2H3,(H,20,21).
What are the key properties of 2-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol?
2-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol has a molecular weight of 341.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl-(thiophen-2-ylmethyl)amino]ethanol is sourced from PubChem (CID 42514032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).