2-[(2S)-1-(cyclohexylmethyl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol

C21H38N4O — CID 28768981

IUPAC2-[(2S)-1-(cyclohexylmethyl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
SMILESCCCn1cc(CN2CCN(CC3CCCCC3)[C@@H](CCO)C2)c(C)n1
InChIInChI=1S/C21H38N4O/c1-3-10-25-16-20(18(2)22-25)15-23-11-12-24(21(17-23)9-13-26)14-19-7-5-4-6-8-19/h16,19,21,26H,3-15,17H2,1-2H3/t21-/m0/s1
InChIKeyZBHBIBYYPFMXHU-NRFANRHFSA-N
MW362.56 g/mol
LogP3.05
Rot. Bonds8

About 2-[(2S)-1-(cyclohexylmethyl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol

2-[(2S)-1-(cyclohexylmethyl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 28768981) has the molecular formula C21H38N4O and a molecular weight of 362.56 g/mol. Its IUPAC name is 2-[(2S)-1-(cyclohexylmethyl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-(cyclohexylmethyl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
PubChem CID28768981
Molecular FormulaC21H38N4O
Molecular Weight362.56 g/mol
Exact Mass362.30
IUPAC Name2-[(2S)-1-(cyclohexylmethyl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
SMILESCCCn1cc(CN2CCN(CC3CCCCC3)[C@@H](CCO)C2)c(C)n1
InChIInChI=1S/C21H38N4O/c1-3-10-25-16-20(18(2)22-25)15-23-11-12-24(21(17-23)9-13-26)14-19-7-5-4-6-8-19/h16,19,21,26H,3-15,17H2,1-2H3/t21-/m0/s1
InChIKeyZBHBIBYYPFMXHU-NRFANRHFSA-N
XLogP3.05
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(cyclohexylmethyl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-(cyclohexylmethyl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol (CID 28768981) is 2-[(2S)-1-(cyclohexylmethyl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-(cyclohexylmethyl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-(cyclohexylmethyl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol is CCCn1cc(CN2CCN(CC3CCCCC3)[C@@H](CCO)C2)c(C)n1.
What is the InChIKey of 2-[(2S)-1-(cyclohexylmethyl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol?
The InChIKey is ZBHBIBYYPFMXHU-NRFANRHFSA-N. The full InChI is InChI=1S/C21H38N4O/c1-3-10-25-16-20(18(2)22-25)15-23-11-12-24(21(17-23)9-13-26)14-19-7-5-4-6-8-19/h16,19,21,26H,3-15,17H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-[(2S)-1-(cyclohexylmethyl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol?
2-[(2S)-1-(cyclohexylmethyl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 362.56 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(cyclohexylmethyl)-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 28768981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).