ethyl 4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]-3-(6-methoxy-3-pyridinyl)butanoate

C17H23N3O5 — CID 59981029

IUPACethyl 4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]-3-(6-methoxy-3-pyridinyl)butanoate
SMILESCCOC(=O)CC(Cc1cc(=O)n(CCO)[nH]1)c1ccc(OC)nc1
InChIInChI=1S/C17H23N3O5/c1-3-25-17(23)9-13(12-4-5-15(24-2)18-11-12)8-14-10-16(22)20(19-14)6-7-21/h4-5,10-11,13,19,21H,3,6-9H2,1-2H3
InChIKeyHFISOQDBTHSGCF-UHFFFAOYSA-N
MW349.39 g/mol
LogP0.85
Rot. Bonds9

About ethyl 4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]-3-(6-methoxy-3-pyridinyl)butanoate

ethyl 4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]-3-(6-methoxy-3-pyridinyl)butanoate (PubChem CID 59981029) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]-3-(6-methoxy-3-pyridinyl)butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]-3-(6-methoxy-3-pyridinyl)butanoate
PubChem CID59981029
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Nameethyl 4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]-3-(6-methoxy-3-pyridinyl)butanoate
SMILESCCOC(=O)CC(Cc1cc(=O)n(CCO)[nH]1)c1ccc(OC)nc1
InChIInChI=1S/C17H23N3O5/c1-3-25-17(23)9-13(12-4-5-15(24-2)18-11-12)8-14-10-16(22)20(19-14)6-7-21/h4-5,10-11,13,19,21H,3,6-9H2,1-2H3
InChIKeyHFISOQDBTHSGCF-UHFFFAOYSA-N
XLogP0.85
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]-3-(6-methoxy-3-pyridinyl)butanoate with MolForge

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Related Compounds

ethyl (2S,3R)-2-amino-3-hydroxy-3-(6-methoxy-3-pyridinyl)propanoate
CID 124593930
ethane;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate
CID 142348206
ethyl 3-(6-methoxy-3-pyridinyl)-4-(methylamino)-4-sulfanylidenebutanoate
CID 134510820
ethyl 2-(6-methoxy-3-pyridinyl)acetate
CID 131699443
4-amino-3-(6-methoxy-3-pyridinyl)butan-1-ol
CID 114938817
(3S)-3-amino-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 7016830
3-amino-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 18000263
ethyl 2-(1,2-dihydropyrazin-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate
CID 175944362
2-methoxy-5-pentan-3-ylpyridine
CID 123545685
ethyl 2-cyano-2-(6-methoxy-3-pyridinyl)acetate
CID 118104999
2-ethoxy-1-(6-methoxy-3-pyridinyl)ethanol
CID 114937958
ethyl 4-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-thiazol-4-yl]-3-(6-methoxy-3-pyridinyl)butanoate
CID 21059941

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]-3-(6-methoxy-3-pyridinyl)butanoate?
The IUPAC name of ethyl 4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]-3-(6-methoxy-3-pyridinyl)butanoate (CID 59981029) is ethyl 4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]-3-(6-methoxy-3-pyridinyl)butanoate.
What is the SMILES notation for ethyl 4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]-3-(6-methoxy-3-pyridinyl)butanoate?
The canonical SMILES for ethyl 4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]-3-(6-methoxy-3-pyridinyl)butanoate is CCOC(=O)CC(Cc1cc(=O)n(CCO)[nH]1)c1ccc(OC)nc1.
What is the InChIKey of ethyl 4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]-3-(6-methoxy-3-pyridinyl)butanoate?
The InChIKey is HFISOQDBTHSGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-3-25-17(23)9-13(12-4-5-15(24-2)18-11-12)8-14-10-16(22)20(19-14)6-7-21/h4-5,10-11,13,19,21H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]-3-(6-methoxy-3-pyridinyl)butanoate?
ethyl 4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]-3-(6-methoxy-3-pyridinyl)butanoate has a molecular weight of 349.39 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]-3-(6-methoxy-3-pyridinyl)butanoate is sourced from PubChem (CID 59981029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).