2-[2-(1-methylpyrazol-3-yl)ethylamino]-1-thiophen-2-ylethanol

C12H17N3OS — CID 106104586

IUPAC2-[2-(1-methylpyrazol-3-yl)ethylamino]-1-thiophen-2-ylethanol
SMILESCn1ccc(CCNCC(O)c2cccs2)n1
InChIInChI=1S/C12H17N3OS/c1-15-7-5-10(14-15)4-6-13-9-11(16)12-3-2-8-17-12/h2-3,5,7-8,11,13,16H,4,6,9H2,1H3
InChIKeyPDIHJESQFZGBQA-UHFFFAOYSA-N
MW251.36 g/mol
LogP1.35
Rot. Bonds6

About 2-[2-(1-methylpyrazol-3-yl)ethylamino]-1-thiophen-2-ylethanol

2-[2-(1-methylpyrazol-3-yl)ethylamino]-1-thiophen-2-ylethanol (PubChem CID 106104586) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is 2-[2-(1-methylpyrazol-3-yl)ethylamino]-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name2-[2-(1-methylpyrazol-3-yl)ethylamino]-1-thiophen-2-ylethanol
PubChem CID106104586
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Name2-[2-(1-methylpyrazol-3-yl)ethylamino]-1-thiophen-2-ylethanol
SMILESCn1ccc(CCNCC(O)c2cccs2)n1
InChIInChI=1S/C12H17N3OS/c1-15-7-5-10(14-15)4-6-13-9-11(16)12-3-2-8-17-12/h2-3,5,7-8,11,13,16H,4,6,9H2,1H3
InChIKeyPDIHJESQFZGBQA-UHFFFAOYSA-N
XLogP1.35
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-difluorophenyl)-2-[2-(1-methylpyrazol-3-yl)ethylamino]ethanol
CID 106104708
(2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol
CID 106104702
N-[(1-methylpyrazol-3-yl)methyl]-1,1-dithiophen-2-ylmethanamine
CID 78998285
(1R)-2-(propylamino)-1-thiophen-2-ylethanol
CID 39237770
2,2-dimethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]ethanamine
CID 106104206
2-(1-methylpyrazol-3-yl)-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]ethanamine
CID 104626919
ethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate
CID 114144039
2-(3,3-dimethylbutylamino)-1-thiophen-2-ylethanol
CID 115581040
2-[(4-ethylphenyl)methylamino]-1-thiophen-2-ylethanol
CID 113239709
2-[2-(1-methylpyrazol-3-yl)ethylamino]acetic acid
CID 106104698
2-(2-piperidin-1-ylethylamino)-1-thiophen-2-ylethanol
CID 60970344
1-(cyclopropylmethoxy)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propan-2-ol
CID 106104833

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrazol-3-yl)ethylamino]-1-thiophen-2-ylethanol?
The IUPAC name of 2-[2-(1-methylpyrazol-3-yl)ethylamino]-1-thiophen-2-ylethanol (CID 106104586) is 2-[2-(1-methylpyrazol-3-yl)ethylamino]-1-thiophen-2-ylethanol.
What is the SMILES notation for 2-[2-(1-methylpyrazol-3-yl)ethylamino]-1-thiophen-2-ylethanol?
The canonical SMILES for 2-[2-(1-methylpyrazol-3-yl)ethylamino]-1-thiophen-2-ylethanol is Cn1ccc(CCNCC(O)c2cccs2)n1.
What is the InChIKey of 2-[2-(1-methylpyrazol-3-yl)ethylamino]-1-thiophen-2-ylethanol?
The InChIKey is PDIHJESQFZGBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-15-7-5-10(14-15)4-6-13-9-11(16)12-3-2-8-17-12/h2-3,5,7-8,11,13,16H,4,6,9H2,1H3.
What are the key properties of 2-[2-(1-methylpyrazol-3-yl)ethylamino]-1-thiophen-2-ylethanol?
2-[2-(1-methylpyrazol-3-yl)ethylamino]-1-thiophen-2-ylethanol has a molecular weight of 251.36 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrazol-3-yl)ethylamino]-1-thiophen-2-ylethanol is sourced from PubChem (CID 106104586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).