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

C26H34N4O2 — CID 29025637

IUPAC2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol
SMILESCCOc1ccccc1CN1CCN(Cc2cnn(-c3ccc(C)cc3)c2)C[C@@H]1CCO
InChIInChI=1S/C26H34N4O2/c1-3-32-26-7-5-4-6-23(26)19-29-14-13-28(20-25(29)12-15-31)17-22-16-27-30(18-22)24-10-8-21(2)9-11-24/h4-11,16,18,25,31H,3,12-15,17,19-20H2,1-2H3/t25-/m0/s1
InChIKeyAMSZZSSVNKECGN-VWLOTQADSA-N
MW434.58 g/mol
LogP3.65
Rot. Bonds9

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

2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol (PubChem CID 29025637) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol
PubChem CID29025637
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol
SMILESCCOc1ccccc1CN1CCN(Cc2cnn(-c3ccc(C)cc3)c2)C[C@@H]1CCO
InChIInChI=1S/C26H34N4O2/c1-3-32-26-7-5-4-6-23(26)19-29-14-13-28(20-25(29)12-15-31)17-22-16-27-30(18-22)24-10-8-21(2)9-11-24/h4-11,16,18,25,31H,3,12-15,17,19-20H2,1-2H3/t25-/m0/s1
InChIKeyAMSZZSSVNKECGN-VWLOTQADSA-N
XLogP3.65
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol (CID 29025637) is 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol is CCOc1ccccc1CN1CCN(Cc2cnn(-c3ccc(C)cc3)c2)C[C@@H]1CCO.
What is the InChIKey of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol?
The InChIKey is AMSZZSSVNKECGN-VWLOTQADSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-3-32-26-7-5-4-6-23(26)19-29-14-13-28(20-25(29)12-15-31)17-22-16-27-30(18-22)24-10-8-21(2)9-11-24/h4-11,16,18,25,31H,3,12-15,17,19-20H2,1-2H3/t25-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol?
2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol has a molecular weight of 434.58 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 29025637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).