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

C26H26N4O3S — CID 58365731

IUPAC4-[2-(2-methoxyethoxy)-3-pyridinyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOCCOc1ncccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H26N4O3S/c1-16(2)22-21-23(29-28-22)26(31)30(19-8-6-17(7-9-19)18-10-14-34-15-18)24(21)20-5-4-11-27-25(20)33-13-12-32-3/h4-11,14-16,24H,12-13H2,1-3H3,(H,28,29)
InChIKeyCFOFWWNVKYJZFM-UHFFFAOYSA-N
MW474.59 g/mol
LogP5.43
Rot. Bonds8

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

4-[2-(2-methoxyethoxy)-3-pyridinyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365731) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-[2-(2-methoxyethoxy)-3-pyridinyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name4-[2-(2-methoxyethoxy)-3-pyridinyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365731
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name4-[2-(2-methoxyethoxy)-3-pyridinyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOCCOc1ncccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H26N4O3S/c1-16(2)22-21-23(29-28-22)26(31)30(19-8-6-17(7-9-19)18-10-14-34-15-18)24(21)20-5-4-11-27-25(20)33-13-12-32-3/h4-11,14-16,24H,12-13H2,1-3H3,(H,28,29)
InChIKeyCFOFWWNVKYJZFM-UHFFFAOYSA-N
XLogP5.43
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.43
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 4-[2-(2-methoxyethoxy)-3-pyridinyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 4-[2-(2-methoxyethoxy)-3-pyridinyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365731) is 4-[2-(2-methoxyethoxy)-3-pyridinyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 4-[2-(2-methoxyethoxy)-3-pyridinyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 4-[2-(2-methoxyethoxy)-3-pyridinyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COCCOc1ncccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 4-[2-(2-methoxyethoxy)-3-pyridinyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is CFOFWWNVKYJZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-16(2)22-21-23(29-28-22)26(31)30(19-8-6-17(7-9-19)18-10-14-34-15-18)24(21)20-5-4-11-27-25(20)33-13-12-32-3/h4-11,14-16,24H,12-13H2,1-3H3,(H,28,29).
What are the key properties of 4-[2-(2-methoxyethoxy)-3-pyridinyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
4-[2-(2-methoxyethoxy)-3-pyridinyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 474.59 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyethoxy)-3-pyridinyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).