[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] furan-2-carboxylate

C23H20N2O5 — CID 3312261

IUPAC[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] furan-2-carboxylate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccco2)cc1
InChIInChI=1S/C23H20N2O5/c1-28-18-11-9-17(10-12-18)20-14-19(16-6-3-2-4-7-16)24-25(20)22(26)15-30-23(27)21-8-5-13-29-21/h2-13,20H,14-15H2,1H3
InChIKeyUEJKNAHCXFZJPM-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.82
Rot. Bonds6

About [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] furan-2-carboxylate

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] furan-2-carboxylate (PubChem CID 3312261) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] furan-2-carboxylate
PubChem CID3312261
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] furan-2-carboxylate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccco2)cc1
InChIInChI=1S/C23H20N2O5/c1-28-18-11-9-17(10-12-18)20-14-19(16-6-3-2-4-7-16)24-25(20)22(26)15-30-23(27)21-8-5-13-29-21/h2-13,20H,14-15H2,1H3
InChIKeyUEJKNAHCXFZJPM-UHFFFAOYSA-N
XLogP3.82
TPSA81.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] furan-2-carboxylate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] furan-2-carboxylate (CID 3312261) is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] furan-2-carboxylate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] furan-2-carboxylate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] furan-2-carboxylate is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccco2)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] furan-2-carboxylate?
The InChIKey is UEJKNAHCXFZJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-28-18-11-9-17(10-12-18)20-14-19(16-6-3-2-4-7-16)24-25(20)22(26)15-30-23(27)21-8-5-13-29-21/h2-13,20H,14-15H2,1H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] furan-2-carboxylate?
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] furan-2-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] furan-2-carboxylate is sourced from PubChem (CID 3312261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).