[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone

C17H29N3O3 — CID 70779114

IUPAC[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone
SMILESCCOCCn1nc(C)cc1C(=O)N1CC[C@](C)(O)C(C)(C)C1
InChIInChI=1S/C17H29N3O3/c1-6-23-10-9-20-14(11-13(2)18-20)15(21)19-8-7-17(5,22)16(3,4)12-19/h11,22H,6-10,12H2,1-5H3/t17-/m0/s1
InChIKeyFFVPVMJBANKBES-KRWDZBQOSA-N
MW323.44 g/mol
LogP1.85
Rot. Bonds5

About [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone

[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone (PubChem CID 70779114) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone
PubChem CID70779114
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone
SMILESCCOCCn1nc(C)cc1C(=O)N1CC[C@](C)(O)C(C)(C)C1
InChIInChI=1S/C17H29N3O3/c1-6-23-10-9-20-14(11-13(2)18-20)15(21)19-8-7-17(5,22)16(3,4)12-19/h11,22H,6-10,12H2,1-5H3/t17-/m0/s1
InChIKeyFFVPVMJBANKBES-KRWDZBQOSA-N
XLogP1.85
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
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 [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone?
The IUPAC name of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone (CID 70779114) is [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone?
The canonical SMILES for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone is CCOCCn1nc(C)cc1C(=O)N1CC[C@](C)(O)C(C)(C)C1.
What is the InChIKey of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone?
The InChIKey is FFVPVMJBANKBES-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-6-23-10-9-20-14(11-13(2)18-20)15(21)19-8-7-17(5,22)16(3,4)12-19/h11,22H,6-10,12H2,1-5H3/t17-/m0/s1.
What are the key properties of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone?
[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone has a molecular weight of 323.44 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 70779114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).