ethyl 1-methyl-3-phenylpyrazole-5-carboxylate

C13H14N2O2 — CID 4166529

IUPACethyl 1-methyl-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1C
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-11(14-15(12)2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyJDJQHVJXMXXKFO-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.26
Rot. Bonds3

About ethyl 1-methyl-3-phenylpyrazole-5-carboxylate

ethyl 1-methyl-3-phenylpyrazole-5-carboxylate (PubChem CID 4166529) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is ethyl 1-methyl-3-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-phenylpyrazole-5-carboxylate
PubChem CID4166529
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Nameethyl 1-methyl-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1C
InChIInChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-11(14-15(12)2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyJDJQHVJXMXXKFO-UHFFFAOYSA-N
XLogP2.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-phenylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-3-phenylpyrazole-5-carboxylate (CID 4166529) is ethyl 1-methyl-3-phenylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-phenylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-phenylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccccc2)nn1C.
What is the InChIKey of ethyl 1-methyl-3-phenylpyrazole-5-carboxylate?
The InChIKey is JDJQHVJXMXXKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-11(14-15(12)2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-3-phenylpyrazole-5-carboxylate?
ethyl 1-methyl-3-phenylpyrazole-5-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 4166529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).