3-tert-butyl-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C26H25N3O2S — CID 58365787

IUPAC3-tert-butyl-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H25N3O2S/c1-26(2,3)24-21-22(27-28-24)25(30)29(23(21)19-7-5-6-8-20(19)31-4)18-11-9-16(10-12-18)17-13-14-32-15-17/h5-15,23H,1-4H3,(H,27,28)
InChIKeyIJIRNLYMFCQLQL-UHFFFAOYSA-N
MW443.57 g/mol
LogP6.19
Rot. Bonds4

About 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-tert-butyl-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365787) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365787
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name3-tert-butyl-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H25N3O2S/c1-26(2,3)24-21-22(27-28-24)25(30)29(23(21)19-7-5-6-8-20(19)31-4)18-11-9-16(10-12-18)17-13-14-32-15-17/h5-15,23H,1-4H3,(H,27,28)
InChIKeyIJIRNLYMFCQLQL-UHFFFAOYSA-N
XLogP6.19
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-[4-(3-fluorophenyl)-6-oxo-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 15990912
ethyl 4-[4-(4-hydroxy-3-methoxyphenyl)-6-oxo-3-thien-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]benzoate
CID 15990921
Ethyl 4-[3-(4-ethoxyphenyl)-6-oxo-4-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 16020119
Ethyl 4-[4-(4-ethylphenyl)-6-oxo-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 16020177
3-Tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045045
3-Tert-butyl-4-(2-methoxyphenyl)-5-[4-(1,3-thiazol-2-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045072
Ethyl 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 58365762
Ethyl 4-[6-oxo-3-phenyl-4-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 16020088
Ethyl 4-[4-(2,4-dimethoxyphenyl)-6-oxo-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 15990917
Ethyl 4-[4-(4-ethoxyphenyl)-6-oxo-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 15990923
Ethyl 4-[4-(3-methoxyphenyl)-6-oxo-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 16020175
5-(4-ethoxyphenyl)-4-(3-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 4916244

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365787) is 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is IJIRNLYMFCQLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-26(2,3)24-21-22(27-28-24)25(30)29(23(21)19-7-5-6-8-20(19)31-4)18-11-9-16(10-12-18)17-13-14-32-15-17/h5-15,23H,1-4H3,(H,27,28).
What are the key properties of 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 443.57 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).