(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine

C15H28N4O — CID 95332281

IUPAC(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine
SMILESCCOCCN1CCN(Cc2cnn(C)c2)C[C@@H]1CC
InChIInChI=1S/C15H28N4O/c1-4-15-13-18(12-14-10-16-17(3)11-14)6-7-19(15)8-9-20-5-2/h10-11,15H,4-9,12-13H2,1-3H3/t15-/m0/s1
InChIKeyJYYFSFGFMDDHMT-HNNXBMFYSA-N
MW280.42 g/mol
LogP1.35
Rot. Bonds7

About (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine

(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine (PubChem CID 95332281) has the molecular formula C15H28N4O and a molecular weight of 280.42 g/mol. Its IUPAC name is (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine.

Molecular Properties

Compound Name(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine
PubChem CID95332281
Molecular FormulaC15H28N4O
Molecular Weight280.42 g/mol
Exact Mass280.23
IUPAC Name(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine
SMILESCCOCCN1CCN(Cc2cnn(C)c2)C[C@@H]1CC
InChIInChI=1S/C15H28N4O/c1-4-15-13-18(12-14-10-16-17(3)11-14)6-7-19(15)8-9-20-5-2/h10-11,15H,4-9,12-13H2,1-3H3/t15-/m0/s1
InChIKeyJYYFSFGFMDDHMT-HNNXBMFYSA-N
XLogP1.35
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine?
The IUPAC name of (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine (CID 95332281) is (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine.
What is the SMILES notation for (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine?
The canonical SMILES for (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine is CCOCCN1CCN(Cc2cnn(C)c2)C[C@@H]1CC.
What is the InChIKey of (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine?
The InChIKey is JYYFSFGFMDDHMT-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H28N4O/c1-4-15-13-18(12-14-10-16-17(3)11-14)6-7-19(15)8-9-20-5-2/h10-11,15H,4-9,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine?
(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine has a molecular weight of 280.42 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine is sourced from PubChem (CID 95332281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).