2-[(2S)-1-(3-methylbutyl)-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol

C22H34N4O — CID 29149826

IUPAC2-[(2S)-1-(3-methylbutyl)-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol
SMILESCc1ccc(-n2cc(CN3CCN(CCC(C)C)[C@@H](CCO)C3)cn2)cc1
InChIInChI=1S/C22H34N4O/c1-18(2)8-10-25-12-11-24(17-22(25)9-13-27)15-20-14-23-26(16-20)21-6-4-19(3)5-7-21/h4-7,14,16,18,22,27H,8-13,15,17H2,1-3H3/t22-/m0/s1
InChIKeyADVFONCPKNYXHY-QFIPXVFZSA-N
MW370.54 g/mol
LogP3.10
Rot. Bonds8

About 2-[(2S)-1-(3-methylbutyl)-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol

2-[(2S)-1-(3-methylbutyl)-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol (PubChem CID 29149826) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is 2-[(2S)-1-(3-methylbutyl)-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-(3-methylbutyl)-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol
PubChem CID29149826
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC Name2-[(2S)-1-(3-methylbutyl)-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol
SMILESCc1ccc(-n2cc(CN3CCN(CCC(C)C)[C@@H](CCO)C3)cn2)cc1
InChIInChI=1S/C22H34N4O/c1-18(2)8-10-25-12-11-24(17-22(25)9-13-27)15-20-14-23-26(16-20)21-6-4-19(3)5-7-21/h4-7,14,16,18,22,27H,8-13,15,17H2,1-3H3/t22-/m0/s1
InChIKeyADVFONCPKNYXHY-QFIPXVFZSA-N
XLogP3.10
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-[(2-ethoxyphenyl)methyl]-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol
CID 29025637
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CID 28731718
2-[4-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 56855840
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CID 45198634
2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
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CID 45245970
1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone
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CID 45175451
2-[(2S)-1-(3-methylbutyl)-4-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 29208638
2-[(2R)-4-benzyl-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 98575530
2-[1-(cyclohexylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
CID 45205791
2-[(2R)-1-benzyl-4-[(4-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(3-methylbutyl)-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-(3-methylbutyl)-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol (CID 29149826) is 2-[(2S)-1-(3-methylbutyl)-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-(3-methylbutyl)-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-(3-methylbutyl)-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol is Cc1ccc(-n2cc(CN3CCN(CCC(C)C)[C@@H](CCO)C3)cn2)cc1.
What is the InChIKey of 2-[(2S)-1-(3-methylbutyl)-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol?
The InChIKey is ADVFONCPKNYXHY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H34N4O/c1-18(2)8-10-25-12-11-24(17-22(25)9-13-27)15-20-14-23-26(16-20)21-6-4-19(3)5-7-21/h4-7,14,16,18,22,27H,8-13,15,17H2,1-3H3/t22-/m0/s1.
What are the key properties of 2-[(2S)-1-(3-methylbutyl)-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol?
2-[(2S)-1-(3-methylbutyl)-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol has a molecular weight of 370.54 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(3-methylbutyl)-4-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 29149826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).