2-[2-[(2S)-1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidin-4-yl]-4-methylphenyl]ethanol

C21H31N3O2 — CID 169138169

IUPAC2-[2-[(2S)-1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidin-4-yl]-4-methylphenyl]ethanol
SMILESCc1ccc(CCO)c(C2CCN(Cc3cnn(CCO)c3)[C@@H](C)C2)c1
InChIInChI=1S/C21H31N3O2/c1-16-3-4-19(6-9-25)21(11-16)20-5-7-23(17(2)12-20)14-18-13-22-24(15-18)8-10-26/h3-4,11,13,15,17,20,25-26H,5-10,12,14H2,1-2H3/t17-,20?/m0/s1
InChIKeySTPGJLIUBWXEQM-DIMJTDRSSA-N
MW357.50 g/mol
LogP2.49
Rot. Bonds7

About 2-[2-[(2S)-1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidin-4-yl]-4-methylphenyl]ethanol

2-[2-[(2S)-1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidin-4-yl]-4-methylphenyl]ethanol (PubChem CID 169138169) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-[2-[(2S)-1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidin-4-yl]-4-methylphenyl]ethanol.

Molecular Properties

Compound Name2-[2-[(2S)-1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidin-4-yl]-4-methylphenyl]ethanol
PubChem CID169138169
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name2-[2-[(2S)-1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidin-4-yl]-4-methylphenyl]ethanol
SMILESCc1ccc(CCO)c(C2CCN(Cc3cnn(CCO)c3)[C@@H](C)C2)c1
InChIInChI=1S/C21H31N3O2/c1-16-3-4-19(6-9-25)21(11-16)20-5-7-23(17(2)12-20)14-18-13-22-24(15-18)8-10-26/h3-4,11,13,15,17,20,25-26H,5-10,12,14H2,1-2H3/t17-,20?/m0/s1
InChIKeySTPGJLIUBWXEQM-DIMJTDRSSA-N
XLogP2.49
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidin-4-yl]-4-methylphenyl]ethanol?
The IUPAC name of 2-[2-[(2S)-1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidin-4-yl]-4-methylphenyl]ethanol (CID 169138169) is 2-[2-[(2S)-1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidin-4-yl]-4-methylphenyl]ethanol.
What is the SMILES notation for 2-[2-[(2S)-1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidin-4-yl]-4-methylphenyl]ethanol?
The canonical SMILES for 2-[2-[(2S)-1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidin-4-yl]-4-methylphenyl]ethanol is Cc1ccc(CCO)c(C2CCN(Cc3cnn(CCO)c3)[C@@H](C)C2)c1.
What is the InChIKey of 2-[2-[(2S)-1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidin-4-yl]-4-methylphenyl]ethanol?
The InChIKey is STPGJLIUBWXEQM-DIMJTDRSSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16-3-4-19(6-9-25)21(11-16)20-5-7-23(17(2)12-20)14-18-13-22-24(15-18)8-10-26/h3-4,11,13,15,17,20,25-26H,5-10,12,14H2,1-2H3/t17-,20?/m0/s1.
What are the key properties of 2-[2-[(2S)-1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidin-4-yl]-4-methylphenyl]ethanol?
2-[2-[(2S)-1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidin-4-yl]-4-methylphenyl]ethanol has a molecular weight of 357.50 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-1-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]-2-methylpiperidin-4-yl]-4-methylphenyl]ethanol is sourced from PubChem (CID 169138169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).