ethyl 2-(2-methylphenyl)-4-oxo-3H-pyrazole-5-carboxylate

C13H14N2O3 — CID 53215482

IUPACethyl 2-(2-methylphenyl)-4-oxo-3H-pyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2C)CC1=O
InChIInChI=1S/C13H14N2O3/c1-3-18-13(17)12-11(16)8-15(14-12)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3
InChIKeyFOEPAAWTFQFJMD-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.30
Rot. Bonds3

About ethyl 2-(2-methylphenyl)-4-oxo-3H-pyrazole-5-carboxylate

ethyl 2-(2-methylphenyl)-4-oxo-3H-pyrazole-5-carboxylate (PubChem CID 53215482) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 2-(2-methylphenyl)-4-oxo-3H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-methylphenyl)-4-oxo-3H-pyrazole-5-carboxylate
PubChem CID53215482
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 2-(2-methylphenyl)-4-oxo-3H-pyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2C)CC1=O
InChIInChI=1S/C13H14N2O3/c1-3-18-13(17)12-11(16)8-15(14-12)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3
InChIKeyFOEPAAWTFQFJMD-UHFFFAOYSA-N
XLogP1.30
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylphenyl)-4-oxo-3H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-methylphenyl)-4-oxo-3H-pyrazole-5-carboxylate (CID 53215482) is ethyl 2-(2-methylphenyl)-4-oxo-3H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-methylphenyl)-4-oxo-3H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-methylphenyl)-4-oxo-3H-pyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2C)CC1=O.
What is the InChIKey of ethyl 2-(2-methylphenyl)-4-oxo-3H-pyrazole-5-carboxylate?
The InChIKey is FOEPAAWTFQFJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-18-13(17)12-11(16)8-15(14-12)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(2-methylphenyl)-4-oxo-3H-pyrazole-5-carboxylate?
ethyl 2-(2-methylphenyl)-4-oxo-3H-pyrazole-5-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylphenyl)-4-oxo-3H-pyrazole-5-carboxylate is sourced from PubChem (CID 53215482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).