2-[(2S)-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol

C24H29FN4O — CID 28731718

IUPAC2-[(2S)-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCc1ccccc1CN1CCN(Cc2cnn(-c3ccc(F)cc3)c2)C[C@@H]1CCO
InChIInChI=1S/C24H29FN4O/c1-19-4-2-3-5-21(19)17-28-12-11-27(18-24(28)10-13-30)15-20-14-26-29(16-20)23-8-6-22(25)7-9-23/h2-9,14,16,24,30H,10-13,15,17-18H2,1H3/t24-/m0/s1
InChIKeyNOCNTCCVEKQEMY-DEOSSOPVSA-N
MW408.52 g/mol
LogP3.39
Rot. Bonds7

About 2-[(2S)-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol

2-[(2S)-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 28731718) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[(2S)-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID28731718
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name2-[(2S)-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCc1ccccc1CN1CCN(Cc2cnn(-c3ccc(F)cc3)c2)C[C@@H]1CCO
InChIInChI=1S/C24H29FN4O/c1-19-4-2-3-5-21(19)17-28-12-11-27(18-24(28)10-13-30)15-20-14-26-29(16-20)23-8-6-22(25)7-9-23/h2-9,14,16,24,30H,10-13,15,17-18H2,1H3/t24-/m0/s1
InChIKeyNOCNTCCVEKQEMY-DEOSSOPVSA-N
XLogP3.39
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(2-methylphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
CID 45245970
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol
CID 29025637
2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 56855840
2-[(2S)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 30673490
2-[(2S)-1-[(2-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-2-yl]ethanol
CID 30673653
2-[(2S)-1-(3-methylbutyl)-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol
CID 29149826
2-[1-[(2-methylphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)piperazin-2-yl]ethanol
CID 45250534
2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45227496
2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45240182
2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 30868105
2-[(2S)-4-[(3,4-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 51635489
4-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 45239967

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol (CID 28731718) is 2-[(2S)-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol is Cc1ccccc1CN1CCN(Cc2cnn(-c3ccc(F)cc3)c2)C[C@@H]1CCO.
What is the InChIKey of 2-[(2S)-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is NOCNTCCVEKQEMY-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29FN4O/c1-19-4-2-3-5-21(19)17-28-12-11-27(18-24(28)10-13-30)15-20-14-26-29(16-20)23-8-6-22(25)7-9-23/h2-9,14,16,24,30H,10-13,15,17-18H2,1H3/t24-/m0/s1.
What are the key properties of 2-[(2S)-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol?
2-[(2S)-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 408.52 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 28731718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).