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

C14H16N2O3 — CID 71699715

IUPACethyl 1-(4-ethoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(OCC)cc2)n1
InChIInChI=1S/C14H16N2O3/c1-3-18-12-7-5-11(6-8-12)16-10-9-13(15-16)14(17)19-4-2/h5-10H,3-4H2,1-2H3
InChIKeyMLJBSQZLWKOOOT-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.45
Rot. Bonds5

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

ethyl 1-(4-ethoxyphenyl)pyrazole-3-carboxylate (PubChem CID 71699715) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 1-(4-ethoxyphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-ethoxyphenyl)pyrazole-3-carboxylate
PubChem CID71699715
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nameethyl 1-(4-ethoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(OCC)cc2)n1
InChIInChI=1S/C14H16N2O3/c1-3-18-12-7-5-11(6-8-12)16-10-9-13(15-16)14(17)19-4-2/h5-10H,3-4H2,1-2H3
InChIKeyMLJBSQZLWKOOOT-UHFFFAOYSA-N
XLogP2.45
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-ethoxyphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-ethoxyphenyl)pyrazole-3-carboxylate (CID 71699715) is ethyl 1-(4-ethoxyphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-ethoxyphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-ethoxyphenyl)pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2ccc(OCC)cc2)n1.
What is the InChIKey of ethyl 1-(4-ethoxyphenyl)pyrazole-3-carboxylate?
The InChIKey is MLJBSQZLWKOOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-18-12-7-5-11(6-8-12)16-10-9-13(15-16)14(17)19-4-2/h5-10H,3-4H2,1-2H3.
What are the key properties of ethyl 1-(4-ethoxyphenyl)pyrazole-3-carboxylate?
ethyl 1-(4-ethoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-ethoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 71699715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).