ethyl 1-(4-ethoxyphenyl)-4-hydroxypyrazole-3-carboxylate

C14H16N2O4 — CID 730289

IUPACethyl 1-(4-ethoxyphenyl)-4-hydroxypyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OCC)cc2)cc1O
InChIInChI=1S/C14H16N2O4/c1-3-19-11-7-5-10(6-8-11)16-9-12(17)13(15-16)14(18)20-4-2/h5-9,17H,3-4H2,1-2H3
InChIKeyLTNGQELIESBHOI-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.15
Rot. Bonds5

About ethyl 1-(4-ethoxyphenyl)-4-hydroxypyrazole-3-carboxylate

ethyl 1-(4-ethoxyphenyl)-4-hydroxypyrazole-3-carboxylate (PubChem CID 730289) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl 1-(4-ethoxyphenyl)-4-hydroxypyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-ethoxyphenyl)-4-hydroxypyrazole-3-carboxylate
PubChem CID730289
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Nameethyl 1-(4-ethoxyphenyl)-4-hydroxypyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OCC)cc2)cc1O
InChIInChI=1S/C14H16N2O4/c1-3-19-11-7-5-10(6-8-11)16-9-12(17)13(15-16)14(18)20-4-2/h5-9,17H,3-4H2,1-2H3
InChIKeyLTNGQELIESBHOI-UHFFFAOYSA-N
XLogP2.15
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-hydroxy-1-phenyl-1H-pyrazole-3-carboxylate
CID 239538
Ethyl 1-(4-fluorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylate
CID 730292
ethyl 4-hydroxy-1-(4-nitrophenyl)-1H-pyrazole-3-carboxylate
CID 727572
Ethyl 1-(4-chlorophenyl)-4-hydroxy-1H-pyrazole-3-carboxylate
CID 730286
1-(1,3-Benzodioxol-5-yl)-4-hydroxy-3-pyrazolecarboxylic acid ethyl ester
CID 703931
Ethyl 4-hydroxy-1-(4-methylphenyl)-1H-pyrazole-3-carboxylate
CID 730283
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-pyrazolecarboxylic acid ethyl ester
CID 703756
ethyl 1-(3,4-dimethylphenyl)-4-hydroxy-1H-pyrazole-3-carboxylate
CID 730291
4-hydroxy-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 350310
Ethyl 1-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-4-hydroxypyrazole-3-ca rboxylate
CID 706004
1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-hydroxy-3-(methoxycarbonyl)-1H-pyrazole
CID 730293
methyl 1-(1,3-benzodioxol-5-yl)-4-hydroxy-1H-pyrazole-3-carboxylate
CID 2340362

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-ethoxyphenyl)-4-hydroxypyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-ethoxyphenyl)-4-hydroxypyrazole-3-carboxylate (CID 730289) is ethyl 1-(4-ethoxyphenyl)-4-hydroxypyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-ethoxyphenyl)-4-hydroxypyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-ethoxyphenyl)-4-hydroxypyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(OCC)cc2)cc1O.
What is the InChIKey of ethyl 1-(4-ethoxyphenyl)-4-hydroxypyrazole-3-carboxylate?
The InChIKey is LTNGQELIESBHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-19-11-7-5-10(6-8-11)16-9-12(17)13(15-16)14(18)20-4-2/h5-9,17H,3-4H2,1-2H3.
What are the key properties of ethyl 1-(4-ethoxyphenyl)-4-hydroxypyrazole-3-carboxylate?
ethyl 1-(4-ethoxyphenyl)-4-hydroxypyrazole-3-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-ethoxyphenyl)-4-hydroxypyrazole-3-carboxylate is sourced from PubChem (CID 730289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).