2-[(4-bromothiophen-2-yl)methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethanol

C13H18BrN3OS — CID 119051947

IUPAC2-[(4-bromothiophen-2-yl)methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethanol
SMILESCn1nccc1CCN(CCO)Cc1cc(Br)cs1
InChIInChI=1S/C13H18BrN3OS/c1-16-12(2-4-15-16)3-5-17(6-7-18)9-13-8-11(14)10-19-13/h2,4,8,10,18H,3,5-7,9H2,1H3
InChIKeyPTHPGXHJBYSUDZ-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.28
Rot. Bonds7

About 2-[(4-bromothiophen-2-yl)methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethanol

2-[(4-bromothiophen-2-yl)methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethanol (PubChem CID 119051947) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethanol.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethanol
PubChem CID119051947
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC Name2-[(4-bromothiophen-2-yl)methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethanol
SMILESCn1nccc1CCN(CCO)Cc1cc(Br)cs1
InChIInChI=1S/C13H18BrN3OS/c1-16-12(2-4-15-16)3-5-17(6-7-18)9-13-8-11(14)10-19-13/h2,4,8,10,18H,3,5-7,9H2,1H3
InChIKeyPTHPGXHJBYSUDZ-UHFFFAOYSA-N
XLogP2.28
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethanol?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethanol (CID 119051947) is 2-[(4-bromothiophen-2-yl)methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethanol.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethanol?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethanol is Cn1nccc1CCN(CCO)Cc1cc(Br)cs1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethanol?
The InChIKey is PTHPGXHJBYSUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c1-16-12(2-4-15-16)3-5-17(6-7-18)9-13-8-11(14)10-19-13/h2,4,8,10,18H,3,5-7,9H2,1H3.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethanol?
2-[(4-bromothiophen-2-yl)methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethanol has a molecular weight of 344.28 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]ethanol is sourced from PubChem (CID 119051947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).