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

C27H28N4O3S — CID 58365370

IUPAC3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOCCOc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cccs2)cc1
InChIInChI=1S/C27H28N4O3S/c1-27(2,3)24-21-22(29-30-24)26(32)31(18-11-9-17(10-12-18)20-8-6-16-35-20)23(21)19-7-5-13-28-25(19)34-15-14-33-4/h5-13,16,23H,14-15H2,1-4H3,(H,29,30)
InChIKeyIGNFJDNVGAINND-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.61
Rot. Bonds7

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

3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365370) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365370
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOCCOc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cccs2)cc1
InChIInChI=1S/C27H28N4O3S/c1-27(2,3)24-21-22(29-30-24)26(32)31(18-11-9-17(10-12-18)20-8-6-16-35-20)23(21)19-7-5-13-28-25(19)34-15-14-33-4/h5-13,16,23H,14-15H2,1-4H3,(H,29,30)
InChIKeyIGNFJDNVGAINND-UHFFFAOYSA-N
XLogP5.61
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365370) is 3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COCCOc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2cccs2)cc1.
What is the InChIKey of 3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is IGNFJDNVGAINND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-27(2,3)24-21-22(29-30-24)26(32)31(18-11-9-17(10-12-18)20-8-6-16-35-20)23(21)19-7-5-13-28-25(19)34-15-14-33-4/h5-13,16,23H,14-15H2,1-4H3,(H,29,30).
What are the key properties of 3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 488.61 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[2-(2-methoxyethoxy)-3-pyridinyl]-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).