ethyl 1-(3,4-dimethylphenyl)-4-hydroxypyrazole-3-carboxylate

C14H16N2O3 — CID 730291

IUPACethyl 1-(3,4-dimethylphenyl)-4-hydroxypyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)c(C)c2)cc1O
InChIInChI=1S/C14H16N2O3/c1-4-19-14(18)13-12(17)8-16(15-13)11-6-5-9(2)10(3)7-11/h5-8,17H,4H2,1-3H3
InChIKeyVEXFXKXHDNPPAT-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.37
Rot. Bonds3

About ethyl 1-(3,4-dimethylphenyl)-4-hydroxypyrazole-3-carboxylate

ethyl 1-(3,4-dimethylphenyl)-4-hydroxypyrazole-3-carboxylate (PubChem CID 730291) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 1-(3,4-dimethylphenyl)-4-hydroxypyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-dimethylphenyl)-4-hydroxypyrazole-3-carboxylate
PubChem CID730291
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nameethyl 1-(3,4-dimethylphenyl)-4-hydroxypyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)c(C)c2)cc1O
InChIInChI=1S/C14H16N2O3/c1-4-19-14(18)13-12(17)8-16(15-13)11-6-5-9(2)10(3)7-11/h5-8,17H,4H2,1-3H3
InChIKeyVEXFXKXHDNPPAT-UHFFFAOYSA-N
XLogP2.37
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
Ethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate
CID 705920
Methyl 4-hydroxy-1-(4-phenylphenyl)pyrazole-3-carboxylate
CID 705937
Methyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate
CID 705951
Ethyl 4-hydroxy-1-(4-methylphenyl)-1H-pyrazole-3-carboxylate
CID 730283
Ethyl 1-[3,5-bis(ethoxycarbonyl)phenyl]-4-hydroxypyrazole-3-carboxylate
CID 1190210
Ethyl 4-hydroxy-1-naphthalen-2-ylpyrazole-3-carboxylate
CID 1228655
4-hydroxy-1-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylic acid
CID 2118127
[1-(N-ethylanilino)-1-oxopropan-2-yl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 16274755

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-dimethylphenyl)-4-hydroxypyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3,4-dimethylphenyl)-4-hydroxypyrazole-3-carboxylate (CID 730291) is ethyl 1-(3,4-dimethylphenyl)-4-hydroxypyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-dimethylphenyl)-4-hydroxypyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3,4-dimethylphenyl)-4-hydroxypyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)c(C)c2)cc1O.
What is the InChIKey of ethyl 1-(3,4-dimethylphenyl)-4-hydroxypyrazole-3-carboxylate?
The InChIKey is VEXFXKXHDNPPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-4-19-14(18)13-12(17)8-16(15-13)11-6-5-9(2)10(3)7-11/h5-8,17H,4H2,1-3H3.
What are the key properties of ethyl 1-(3,4-dimethylphenyl)-4-hydroxypyrazole-3-carboxylate?
ethyl 1-(3,4-dimethylphenyl)-4-hydroxypyrazole-3-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-dimethylphenyl)-4-hydroxypyrazole-3-carboxylate is sourced from PubChem (CID 730291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).