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

C21H26N4OS — CID 45206223

IUPAC2-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2cn[nH]c2-c2ccccc2)CCN1Cc1ccsc1
InChIInChI=1S/C21H26N4OS/c26-10-6-20-15-24(8-9-25(20)13-17-7-11-27-16-17)14-19-12-22-23-21(19)18-4-2-1-3-5-18/h1-5,7,11-12,16,20,26H,6,8-10,13-15H2,(H,22,23)
InChIKeyVWIZSDRUKVHTSL-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.21
Rot. Bonds7

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

2-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol (PubChem CID 45206223) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
PubChem CID45206223
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name2-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2cn[nH]c2-c2ccccc2)CCN1Cc1ccsc1
InChIInChI=1S/C21H26N4OS/c26-10-6-20-15-24(8-9-25(20)13-17-7-11-27-16-17)14-19-12-22-23-21(19)18-4-2-1-3-5-18/h1-5,7,11-12,16,20,26H,6,8-10,13-15H2,(H,22,23)
InChIKeyVWIZSDRUKVHTSL-UHFFFAOYSA-N
XLogP3.21
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methylsulfanylphenyl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]ethanol
CID 46994934
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine
CID 46996306
2-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 45230966
2-[{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}(3-thienylmethyl)amino]butan-1-ol
CID 46993181
(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
CID 50953514
4-(hydroxymethyl)-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperidin-4-ol
CID 56755407
2-phenyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 6625276
N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-thiophen-2-ylmethanamine
CID 6625363
2-[4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-thienylmethyl)-2-piperazinyl]ethanol
CID 45241706
N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}-3-azaspiro[5.5]undecan-9-amine
CID 56716415
N-[4-(2-fluorophenyl)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]acetamide
CID 16673869
2-[(2S)-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 30723005

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol (CID 45206223) is 2-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol is OCCC1CN(Cc2cn[nH]c2-c2ccccc2)CCN1Cc1ccsc1.
What is the InChIKey of 2-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The InChIKey is VWIZSDRUKVHTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c26-10-6-20-15-24(8-9-25(20)13-17-7-11-27-16-17)14-19-12-22-23-21(19)18-4-2-1-3-5-18/h1-5,7,11-12,16,20,26H,6,8-10,13-15H2,(H,22,23).
What are the key properties of 2-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
2-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol has a molecular weight of 382.53 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45206223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).