ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate

C13H14N2O3 — CID 589142

IUPACethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C13H14N2O3/c1-3-18-13(16)12-8-11(14-15-12)9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeySDGZPPOLTPVBLP-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.26
Rot. Bonds4

About ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate

ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate (PubChem CID 589142) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
PubChem CID589142
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C13H14N2O3/c1-3-18-13(16)12-8-11(14-15-12)9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeySDGZPPOLTPVBLP-UHFFFAOYSA-N
XLogP2.26
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate (CID 589142) is ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(OC)cc2)n[nH]1.
What is the InChIKey of ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is SDGZPPOLTPVBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-18-13(16)12-8-11(14-15-12)9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate?
ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 589142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).