ethyl 1-(4-methoxyphenyl)pyrazole-3-carboxylate

C13H14N2O3 — CID 14372670

IUPACethyl 1-(4-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(OC)cc2)n1
InChIInChI=1S/C13H14N2O3/c1-3-18-13(16)12-8-9-15(14-12)10-4-6-11(17-2)7-5-10/h4-9H,3H2,1-2H3
InChIKeyPLFBXZISNHUAFJ-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.06
Rot. Bonds4

About ethyl 1-(4-methoxyphenyl)pyrazole-3-carboxylate

ethyl 1-(4-methoxyphenyl)pyrazole-3-carboxylate (PubChem CID 14372670) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 1-(4-methoxyphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methoxyphenyl)pyrazole-3-carboxylate
PubChem CID14372670
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 1-(4-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(OC)cc2)n1
InChIInChI=1S/C13H14N2O3/c1-3-18-13(16)12-8-9-15(14-12)10-4-6-11(17-2)7-5-10/h4-9H,3H2,1-2H3
InChIKeyPLFBXZISNHUAFJ-UHFFFAOYSA-N
XLogP2.06
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methoxyphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-methoxyphenyl)pyrazole-3-carboxylate (CID 14372670) is ethyl 1-(4-methoxyphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methoxyphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methoxyphenyl)pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 1-(4-methoxyphenyl)pyrazole-3-carboxylate?
The InChIKey is PLFBXZISNHUAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-18-13(16)12-8-9-15(14-12)10-4-6-11(17-2)7-5-10/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methoxyphenyl)pyrazole-3-carboxylate?
ethyl 1-(4-methoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 14372670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).