4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C23H30N4O2S — CID 45197824

IUPAC4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(CN2CCN(Cc3cccs3)C(CCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H30N4O2S/c1-18-22(23(29)27(24(18)2)19-7-4-3-5-8-19)17-25-11-12-26(20(15-25)10-13-28)16-21-9-6-14-30-21/h3-9,14,20,28H,10-13,15-17H2,1-2H3
InChIKeyPZPFVQZOCFSIJC-UHFFFAOYSA-N
MW426.59 g/mol
LogP2.61
Rot. Bonds7

About 4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 45197824) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID45197824
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(CN2CCN(Cc3cccs3)C(CCO)C2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H30N4O2S/c1-18-22(23(29)27(24(18)2)19-7-4-3-5-8-19)17-25-11-12-26(20(15-25)10-13-28)16-21-9-6-14-30-21/h3-9,14,20,28H,10-13,15-17H2,1-2H3
InChIKeyPZPFVQZOCFSIJC-UHFFFAOYSA-N
XLogP2.61
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(3R)-3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 98567991
2-[(2R)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 51907458
2-[(2S)-1-(thiophen-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 51634081
1-[4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]phenyl]imidazolidin-2-one
CID 45192912
methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 29217472
2-[(2S)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 28872070
1-[4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]ethanone
CID 45232287
2-[4-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 45216279
2-[(2S)-4-(1H-pyrazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 29212757
2-[(2S)-4-(1-benzofuran-2-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 51634602
2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol
CID 45231377
4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 50963780

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 45197824) is 4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(CN2CCN(Cc3cccs3)C(CCO)C2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is PZPFVQZOCFSIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-18-22(23(29)27(24(18)2)19-7-4-3-5-8-19)17-25-11-12-26(20(15-25)10-13-28)16-21-9-6-14-30-21/h3-9,14,20,28H,10-13,15-17H2,1-2H3.
What are the key properties of 4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 426.59 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 45197824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).