ethyl 3-[2-[(4-hydroxyphenyl)methyl]-5-oxo-1H-pyrazol-4-yl]propanoate

C15H18N2O4 — CID 23024908

IUPACethyl 3-[2-[(4-hydroxyphenyl)methyl]-5-oxo-1H-pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(O)cc2)[nH]c1=O
InChIInChI=1S/C15H18N2O4/c1-2-21-14(19)8-5-12-10-17(16-15(12)20)9-11-3-6-13(18)7-4-11/h3-4,6-7,10,18H,2,5,8-9H2,1H3,(H,16,20)
InChIKeyAYIYWDXZQXZBEA-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.43
Rot. Bonds6

About ethyl 3-[2-[(4-hydroxyphenyl)methyl]-5-oxo-1H-pyrazol-4-yl]propanoate

ethyl 3-[2-[(4-hydroxyphenyl)methyl]-5-oxo-1H-pyrazol-4-yl]propanoate (PubChem CID 23024908) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl 3-[2-[(4-hydroxyphenyl)methyl]-5-oxo-1H-pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(4-hydroxyphenyl)methyl]-5-oxo-1H-pyrazol-4-yl]propanoate
PubChem CID23024908
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Nameethyl 3-[2-[(4-hydroxyphenyl)methyl]-5-oxo-1H-pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(O)cc2)[nH]c1=O
InChIInChI=1S/C15H18N2O4/c1-2-21-14(19)8-5-12-10-17(16-15(12)20)9-11-3-6-13(18)7-4-11/h3-4,6-7,10,18H,2,5,8-9H2,1H3,(H,16,20)
InChIKeyAYIYWDXZQXZBEA-UHFFFAOYSA-N
XLogP1.43
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(4-hydroxyphenyl)methyl]-5-oxo-1H-pyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-[(4-hydroxyphenyl)methyl]-5-oxo-1H-pyrazol-4-yl]propanoate (CID 23024908) is ethyl 3-[2-[(4-hydroxyphenyl)methyl]-5-oxo-1H-pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(4-hydroxyphenyl)methyl]-5-oxo-1H-pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[(4-hydroxyphenyl)methyl]-5-oxo-1H-pyrazol-4-yl]propanoate is CCOC(=O)CCc1cn(Cc2ccc(O)cc2)[nH]c1=O.
What is the InChIKey of ethyl 3-[2-[(4-hydroxyphenyl)methyl]-5-oxo-1H-pyrazol-4-yl]propanoate?
The InChIKey is AYIYWDXZQXZBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-21-14(19)8-5-12-10-17(16-15(12)20)9-11-3-6-13(18)7-4-11/h3-4,6-7,10,18H,2,5,8-9H2,1H3,(H,16,20).
What are the key properties of ethyl 3-[2-[(4-hydroxyphenyl)methyl]-5-oxo-1H-pyrazol-4-yl]propanoate?
ethyl 3-[2-[(4-hydroxyphenyl)methyl]-5-oxo-1H-pyrazol-4-yl]propanoate has a molecular weight of 290.32 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(4-hydroxyphenyl)methyl]-5-oxo-1H-pyrazol-4-yl]propanoate is sourced from PubChem (CID 23024908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).