ethyl 4-[4-(3-fluorophenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate

C24H18FN3O3S — CID 15990912

IUPACethyl 4-[4-(3-fluorophenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4cccs4)c3C2c2cccc(F)c2)cc1
InChIInChI=1S/C24H18FN3O3S/c1-2-31-24(30)14-8-10-17(11-9-14)28-22(15-5-3-6-16(25)13-15)19-20(18-7-4-12-32-18)26-27-21(19)23(28)29/h3-13,22H,2H2,1H3,(H,26,27)
InChIKeyIKJZPZSLIGICJC-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.20
Rot. Bonds5

About ethyl 4-[4-(3-fluorophenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate

ethyl 4-[4-(3-fluorophenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (PubChem CID 15990912) has the molecular formula C24H18FN3O3S and a molecular weight of 447.49 g/mol. Its IUPAC name is ethyl 4-[4-(3-fluorophenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-fluorophenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
PubChem CID15990912
Molecular FormulaC24H18FN3O3S
Molecular Weight447.49 g/mol
Exact Mass447.11
IUPAC Nameethyl 4-[4-(3-fluorophenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4cccs4)c3C2c2cccc(F)c2)cc1
InChIInChI=1S/C24H18FN3O3S/c1-2-31-24(30)14-8-10-17(11-9-14)28-22(15-5-3-6-16(25)13-15)19-20(18-7-4-12-32-18)26-27-21(19)23(28)29/h3-13,22H,2H2,1H3,(H,26,27)
InChIKeyIKJZPZSLIGICJC-UHFFFAOYSA-N
XLogP5.20
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-fluorophenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[4-(3-fluorophenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (CID 15990912) is ethyl 4-[4-(3-fluorophenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(3-fluorophenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(3-fluorophenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4cccs4)c3C2c2cccc(F)c2)cc1.
What is the InChIKey of ethyl 4-[4-(3-fluorophenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The InChIKey is IKJZPZSLIGICJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O3S/c1-2-31-24(30)14-8-10-17(11-9-14)28-22(15-5-3-6-16(25)13-15)19-20(18-7-4-12-32-18)26-27-21(19)23(28)29/h3-13,22H,2H2,1H3,(H,26,27).
What are the key properties of ethyl 4-[4-(3-fluorophenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
ethyl 4-[4-(3-fluorophenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate has a molecular weight of 447.49 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-fluorophenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is sourced from PubChem (CID 15990912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).