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

C21H25FN4OS — CID 28634855

IUPAC2-[(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
SMILESOCC[C@@H]1CN(Cc2cn[nH]c2-c2ccc(F)cc2)CCN1Cc1ccsc1
InChIInChI=1S/C21H25FN4OS/c22-19-3-1-17(2-4-19)21-18(11-23-24-21)13-25-7-8-26(20(14-25)5-9-27)12-16-6-10-28-15-16/h1-4,6,10-11,15,20,27H,5,7-9,12-14H2,(H,23,24)/t20-/m1/s1
InChIKeyKTIPLAXMQNQAEB-HXUWFJFHSA-N
MW400.52 g/mol
LogP3.35
Rot. Bonds7

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

2-[(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol (PubChem CID 28634855) has the molecular formula C21H25FN4OS and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
PubChem CID28634855
Molecular FormulaC21H25FN4OS
Molecular Weight400.52 g/mol
Exact Mass400.17
IUPAC Name2-[(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
SMILESOCC[C@@H]1CN(Cc2cn[nH]c2-c2ccc(F)cc2)CCN1Cc1ccsc1
InChIInChI=1S/C21H25FN4OS/c22-19-3-1-17(2-4-19)21-18(11-23-24-21)13-25-7-8-26(20(14-25)5-9-27)12-16-6-10-28-15-16/h1-4,6,10-11,15,20,27H,5,7-9,12-14H2,(H,23,24)/t20-/m1/s1
InChIKeyKTIPLAXMQNQAEB-HXUWFJFHSA-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

N-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-thiophenyl)-2-propanamine
CID 16190435
2-[4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-thienylmethyl)-2-piperazinyl]ethanol
CID 16191802
[4-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 24792095
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
(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
CID 50953514
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-[1-(2,2-dimethylpropyl)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-2-yl]ethanol
CID 45167771
2-[1-cyclopentyl-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-2-yl]ethanol
CID 45183592
2-[1-[(2-fluorophenyl)methyl]-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-2-yl]ethanol
CID 45186544
2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
CID 45188613

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol (CID 28634855) is 2-[(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol is OCC[C@@H]1CN(Cc2cn[nH]c2-c2ccc(F)cc2)CCN1Cc1ccsc1.
What is the InChIKey of 2-[(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The InChIKey is KTIPLAXMQNQAEB-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25FN4OS/c22-19-3-1-17(2-4-19)21-18(11-23-24-21)13-25-7-8-26(20(14-25)5-9-27)12-16-6-10-28-15-16/h1-4,6,10-11,15,20,27H,5,7-9,12-14H2,(H,23,24)/t20-/m1/s1.
What are the key properties of 2-[(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
2-[(2R)-4-[[5-(4-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-[(2R)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 28634855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).