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

C23H20N4OS — CID 58366110

IUPAC3-propan-2-yl-4-pyridin-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)c1[nH]nc2c1C(c1ccccn1)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C23H20N4OS/c1-14(2)20-19-21(26-25-20)23(28)27(22(19)18-5-3-4-11-24-18)17-8-6-15(7-9-17)16-10-12-29-13-16/h3-14,22H,1-2H3,(H,25,26)
InChIKeyZLTKSWVKSNFZRX-UHFFFAOYSA-N
MW400.51 g/mol
LogP5.41
Rot. Bonds4

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

3-propan-2-yl-4-pyridin-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58366110) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 3-propan-2-yl-4-pyridin-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-propan-2-yl-4-pyridin-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58366110
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name3-propan-2-yl-4-pyridin-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)c1[nH]nc2c1C(c1ccccn1)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C23H20N4OS/c1-14(2)20-19-21(26-25-20)23(28)27(22(19)18-5-3-4-11-24-18)17-8-6-15(7-9-17)16-10-12-29-13-16/h3-14,22H,1-2H3,(H,25,26)
InChIKeyZLTKSWVKSNFZRX-UHFFFAOYSA-N
XLogP5.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4-pyridin-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-propan-2-yl-4-pyridin-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58366110) is 3-propan-2-yl-4-pyridin-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-propan-2-yl-4-pyridin-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-propan-2-yl-4-pyridin-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CC(C)c1[nH]nc2c1C(c1ccccn1)N(c1ccc(-c3ccsc3)cc1)C2=O.
What is the InChIKey of 3-propan-2-yl-4-pyridin-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is ZLTKSWVKSNFZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-14(2)20-19-21(26-25-20)23(28)27(22(19)18-5-3-4-11-24-18)17-8-6-15(7-9-17)16-10-12-29-13-16/h3-14,22H,1-2H3,(H,25,26).
What are the key properties of 3-propan-2-yl-4-pyridin-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-propan-2-yl-4-pyridin-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 400.51 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4-pyridin-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58366110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).