[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C26H22N4O6 — CID 3916488

IUPAC[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCOc1ccc(C2=NN(C(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)C(c3ccco3)C2)cc1
InChIInChI=1S/C26H22N4O6/c1-34-20-10-6-17(7-11-20)21-15-22(23-3-2-14-35-23)30(29-21)25(32)16-36-26(33)18-4-8-19(9-5-18)28-24(31)12-13-27/h2-11,14,22H,12,15-16H2,1H3,(H,28,31)
InChIKeyWDXDKSFRJJUKND-UHFFFAOYSA-N
MW486.48 g/mol
LogP3.68
Rot. Bonds8

About [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 3916488) has the molecular formula C26H22N4O6 and a molecular weight of 486.48 g/mol. Its IUPAC name is [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID3916488
Molecular FormulaC26H22N4O6
Molecular Weight486.48 g/mol
Exact Mass486.15
IUPAC Name[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCOc1ccc(C2=NN(C(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)C(c3ccco3)C2)cc1
InChIInChI=1S/C26H22N4O6/c1-34-20-10-6-17(7-11-20)21-15-22(23-3-2-14-35-23)30(29-21)25(32)16-36-26(33)18-4-8-19(9-5-18)28-24(31)12-13-27/h2-11,14,22H,12,15-16H2,1H3,(H,28,31)
InChIKeyWDXDKSFRJJUKND-UHFFFAOYSA-N
XLogP3.68
TPSA134.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 3916488) is [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is COc1ccc(C2=NN(C(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)C(c3ccco3)C2)cc1.
What is the InChIKey of [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is WDXDKSFRJJUKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O6/c1-34-20-10-6-17(7-11-20)21-15-22(23-3-2-14-35-23)30(29-21)25(32)16-36-26(33)18-4-8-19(9-5-18)28-24(31)12-13-27/h2-11,14,22H,12,15-16H2,1H3,(H,28,31).
What are the key properties of [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 486.48 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 3916488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).