ethyl 4-[2-(3,4-dicyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoate

C26H19FN4O2 — CID 46915349

IUPACethyl 4-[2-(3,4-dicyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(C2=NN(c3ccc(C#N)c(C#N)c3)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C26H19FN4O2/c1-2-33-26(32)19-5-3-17(4-6-19)24-14-25(18-7-10-22(27)11-8-18)31(30-24)23-12-9-20(15-28)21(13-23)16-29/h3-13,25H,2,14H2,1H3
InChIKeyTYPSJMMEEUKIEH-UHFFFAOYSA-N
MW438.46 g/mol
LogP5.10
Rot. Bonds5

About ethyl 4-[2-(3,4-dicyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoate

ethyl 4-[2-(3,4-dicyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoate (PubChem CID 46915349) has the molecular formula C26H19FN4O2 and a molecular weight of 438.46 g/mol. Its IUPAC name is ethyl 4-[2-(3,4-dicyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(3,4-dicyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoate
PubChem CID46915349
Molecular FormulaC26H19FN4O2
Molecular Weight438.46 g/mol
Exact Mass438.15
IUPAC Nameethyl 4-[2-(3,4-dicyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(C2=NN(c3ccc(C#N)c(C#N)c3)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C26H19FN4O2/c1-2-33-26(32)19-5-3-17(4-6-19)24-14-25(18-7-10-22(27)11-8-18)31(30-24)23-12-9-20(15-28)21(13-23)16-29/h3-13,25H,2,14H2,1H3
InChIKeyTYPSJMMEEUKIEH-UHFFFAOYSA-N
XLogP5.10
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.46
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,4-dicyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[2-(3,4-dicyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoate (CID 46915349) is ethyl 4-[2-(3,4-dicyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-(3,4-dicyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[2-(3,4-dicyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoate is CCOC(=O)c1ccc(C2=NN(c3ccc(C#N)c(C#N)c3)C(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of ethyl 4-[2-(3,4-dicyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoate?
The InChIKey is TYPSJMMEEUKIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O2/c1-2-33-26(32)19-5-3-17(4-6-19)24-14-25(18-7-10-22(27)11-8-18)31(30-24)23-12-9-20(15-28)21(13-23)16-29/h3-13,25H,2,14H2,1H3.
What are the key properties of ethyl 4-[2-(3,4-dicyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoate?
ethyl 4-[2-(3,4-dicyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoate has a molecular weight of 438.46 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,4-dicyanophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]benzoate is sourced from PubChem (CID 46915349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).