5-(4-ethoxyphenyl)-4-(3-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C23H18FN3O2S — CID 4916244

IUPAC5-(4-ethoxyphenyl)-4-(3-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCOc1ccc(N2C(=O)c3n[nH]c(-c4cccs4)c3C2c2cccc(F)c2)cc1
InChIInChI=1S/C23H18FN3O2S/c1-2-29-17-10-8-16(9-11-17)27-22(14-5-3-6-15(24)13-14)19-20(18-7-4-12-30-18)25-26-21(19)23(27)28/h3-13,22H,2H2,1H3,(H,25,26)
InChIKeyUAJABHSREIUHFZ-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.43
Rot. Bonds5

About 5-(4-ethoxyphenyl)-4-(3-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

5-(4-ethoxyphenyl)-4-(3-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 4916244) has the molecular formula C23H18FN3O2S and a molecular weight of 419.48 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-4-(3-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-4-(3-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID4916244
Molecular FormulaC23H18FN3O2S
Molecular Weight419.48 g/mol
Exact Mass419.11
IUPAC Name5-(4-ethoxyphenyl)-4-(3-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCCOc1ccc(N2C(=O)c3n[nH]c(-c4cccs4)c3C2c2cccc(F)c2)cc1
InChIInChI=1S/C23H18FN3O2S/c1-2-29-17-10-8-16(9-11-17)27-22(14-5-3-6-15(24)13-14)19-20(18-7-4-12-30-18)25-26-21(19)23(27)28/h3-13,22H,2H2,1H3,(H,25,26)
InChIKeyUAJABHSREIUHFZ-UHFFFAOYSA-N
XLogP5.43
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-4-(3-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-(4-ethoxyphenyl)-4-(3-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 4916244) is 5-(4-ethoxyphenyl)-4-(3-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-(4-ethoxyphenyl)-4-(3-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-(4-ethoxyphenyl)-4-(3-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CCOc1ccc(N2C(=O)c3n[nH]c(-c4cccs4)c3C2c2cccc(F)c2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-4-(3-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is UAJABHSREIUHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S/c1-2-29-17-10-8-16(9-11-17)27-22(14-5-3-6-15(24)13-14)19-20(18-7-4-12-30-18)25-26-21(19)23(27)28/h3-13,22H,2H2,1H3,(H,25,26).
What are the key properties of 5-(4-ethoxyphenyl)-4-(3-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
5-(4-ethoxyphenyl)-4-(3-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 419.48 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-4-(3-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 4916244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).