ethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate

C13H14N2O3 — CID 2325678

IUPACethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C13H14N2O3/c1-3-18-13(17)11-8-14-15(12(11)16)10-6-4-9(2)5-7-10/h4-8,14H,3H2,1-2H3
InChIKeyOBTHDFHLSRRJAW-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.65
Rot. Bonds3

About ethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate

ethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate (PubChem CID 2325678) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate
PubChem CID2325678
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C13H14N2O3/c1-3-18-13(17)11-8-14-15(12(11)16)10-6-4-9(2)5-7-10/h4-8,14H,3H2,1-2H3
InChIKeyOBTHDFHLSRRJAW-UHFFFAOYSA-N
XLogP1.65
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate (CID 2325678) is ethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate is CCOC(=O)c1c[nH]n(-c2ccc(C)cc2)c1=O.
What is the InChIKey of ethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate?
The InChIKey is OBTHDFHLSRRJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-18-13(17)11-8-14-15(12(11)16)10-6-4-9(2)5-7-10/h4-8,14H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate?
ethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 2325678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).