ethyl 4-hydroxy-1-(4-methylphenyl)pyrazole-3-carboxylate

C13H14N2O3 — CID 730283

IUPACethyl 4-hydroxy-1-(4-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)cc1O
InChIInChI=1S/C13H14N2O3/c1-3-18-13(17)12-11(16)8-15(14-12)10-6-4-9(2)5-7-10/h4-8,16H,3H2,1-2H3
InChIKeyRSZMACLXIVZQTD-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.06
Rot. Bonds3

About ethyl 4-hydroxy-1-(4-methylphenyl)pyrazole-3-carboxylate

ethyl 4-hydroxy-1-(4-methylphenyl)pyrazole-3-carboxylate (PubChem CID 730283) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-(4-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-(4-methylphenyl)pyrazole-3-carboxylate
PubChem CID730283
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 4-hydroxy-1-(4-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)cc1O
InChIInChI=1S/C13H14N2O3/c1-3-18-13(17)12-11(16)8-15(14-12)10-6-4-9(2)5-7-10/h4-8,16H,3H2,1-2H3
InChIKeyRSZMACLXIVZQTD-UHFFFAOYSA-N
XLogP2.06
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-(4-methylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-(4-methylphenyl)pyrazole-3-carboxylate (CID 730283) is ethyl 4-hydroxy-1-(4-methylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-(4-methylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-(4-methylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)cc1O.
What is the InChIKey of ethyl 4-hydroxy-1-(4-methylphenyl)pyrazole-3-carboxylate?
The InChIKey is RSZMACLXIVZQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-18-13(17)12-11(16)8-15(14-12)10-6-4-9(2)5-7-10/h4-8,16H,3H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-1-(4-methylphenyl)pyrazole-3-carboxylate?
ethyl 4-hydroxy-1-(4-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-(4-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 730283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).