[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone

C19H31N3O4 — CID 70721992

IUPAC[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESCCOCCn1nc(C)cc1C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OCC
InChIInChI=1S/C19H31N3O4/c1-4-25-11-10-22-15(12-14(3)20-22)18(24)21-8-6-19(7-9-21)16(23)13-17(19)26-5-2/h12,16-17,23H,4-11,13H2,1-3H3/t16-,17+/m1/s1
InChIKeyRYPHDVAGPVQOGF-SJORKVTESA-N
MW365.47 g/mol
LogP1.62
Rot. Bonds7

About [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone

[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone (PubChem CID 70721992) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone.

Molecular Properties

Compound Name[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
PubChem CID70721992
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESCCOCCn1nc(C)cc1C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OCC
InChIInChI=1S/C19H31N3O4/c1-4-25-11-10-22-15(12-14(3)20-22)18(24)21-8-6-19(7-9-21)16(23)13-17(19)26-5-2/h12,16-17,23H,4-11,13H2,1-3H3/t16-,17+/m1/s1
InChIKeyRYPHDVAGPVQOGF-SJORKVTESA-N
XLogP1.62
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone?
The IUPAC name of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone (CID 70721992) is [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone.
What is the SMILES notation for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone?
The canonical SMILES for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone is CCOCCn1nc(C)cc1C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OCC.
What is the InChIKey of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone?
The InChIKey is RYPHDVAGPVQOGF-SJORKVTESA-N. The full InChI is InChI=1S/C19H31N3O4/c1-4-25-11-10-22-15(12-14(3)20-22)18(24)21-8-6-19(7-9-21)16(23)13-17(19)26-5-2/h12,16-17,23H,4-11,13H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone?
[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone has a molecular weight of 365.47 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone is sourced from PubChem (CID 70721992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).