2-[(2S)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol

C21H25FN4OS — CID 28958065

IUPAC2-[(2S)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
SMILESOCC[C@H]1CN(Cc2cn[nH]c2-c2cccc(F)c2)CCN1Cc1ccsc1
InChIInChI=1S/C21H25FN4OS/c22-19-3-1-2-17(10-19)21-18(11-23-24-21)13-25-6-7-26(20(14-25)4-8-27)12-16-5-9-28-15-16/h1-3,5,9-11,15,20,27H,4,6-8,12-14H2,(H,23,24)/t20-/m0/s1
InChIKeyNMQJEETUWDQYDL-FQEVSTJZSA-N
MW400.52 g/mol
LogP3.35
Rot. Bonds7

About 2-[(2S)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol

2-[(2S)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol (PubChem CID 28958065) has the molecular formula C21H25FN4OS and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[(2S)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
PubChem CID28958065
Molecular FormulaC21H25FN4OS
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC Name2-[(2S)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
SMILESOCC[C@H]1CN(Cc2cn[nH]c2-c2cccc(F)c2)CCN1Cc1ccsc1
InChIInChI=1S/C21H25FN4OS/c22-19-3-1-2-17(10-19)21-18(11-23-24-21)13-25-6-7-26(20(14-25)4-8-27)12-16-5-9-28-15-16/h1-3,5,9-11,15,20,27H,4,6-8,12-14H2,(H,23,24)/t20-/m0/s1
InChIKeyNMQJEETUWDQYDL-FQEVSTJZSA-N
XLogP3.35
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol (CID 28958065) is 2-[(2S)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol is OCC[C@H]1CN(Cc2cn[nH]c2-c2cccc(F)c2)CCN1Cc1ccsc1.
What is the InChIKey of 2-[(2S)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The InChIKey is NMQJEETUWDQYDL-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25FN4OS/c22-19-3-1-2-17(10-19)21-18(11-23-24-21)13-25-6-7-26(20(14-25)4-8-27)12-16-5-9-28-15-16/h1-3,5,9-11,15,20,27H,4,6-8,12-14H2,(H,23,24)/t20-/m0/s1.
What are the key properties of 2-[(2S)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
2-[(2S)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol has a molecular weight of 400.52 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 28958065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).