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

C25H23N3O2S — CID 58365745

IUPAC4-[2-(hydroxymethyl)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)c1[nH]nc2c1C(c1ccccc1CO)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C25H23N3O2S/c1-15(2)22-21-23(27-26-22)25(30)28(24(21)20-6-4-3-5-17(20)13-29)19-9-7-16(8-10-19)18-11-12-31-14-18/h3-12,14-15,24,29H,13H2,1-2H3,(H,26,27)
InChIKeyNOYKQNZKAJDOJG-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.50
Rot. Bonds5

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

4-[2-(hydroxymethyl)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365745) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365745
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name4-[2-(hydroxymethyl)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)c1[nH]nc2c1C(c1ccccc1CO)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C25H23N3O2S/c1-15(2)22-21-23(27-26-22)25(30)28(24(21)20-6-4-3-5-17(20)13-29)19-9-7-16(8-10-19)18-11-12-31-14-18/h3-12,14-15,24,29H,13H2,1-2H3,(H,26,27)
InChIKeyNOYKQNZKAJDOJG-UHFFFAOYSA-N
XLogP5.50
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 15990912
CID 15990912
CID 16020177
CID 16020177
CID 16020088
CID 16020088
CID 58365242
CID 58365242
CID 58365249
CID 58365249
CID 58365251
CID 58365251
CID 58365314
CID 58365314
CID 58365339
CID 58365339
CID 58365361
CID 58365361
CID 58365425
CID 58365425
CID 58365446
CID 58365446
CID 58365457
CID 58365457

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 4-[2-(hydroxymethyl)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365745) is 4-[2-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 4-[2-(hydroxymethyl)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CC(C)c1[nH]nc2c1C(c1ccccc1CO)N(c1ccc(-c3ccsc3)cc1)C2=O.
What is the InChIKey of 4-[2-(hydroxymethyl)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is NOYKQNZKAJDOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-15(2)22-21-23(27-26-22)25(30)28(24(21)20-6-4-3-5-17(20)13-29)19-9-7-16(8-10-19)18-11-12-31-14-18/h3-12,14-15,24,29H,13H2,1-2H3,(H,26,27).
What are the key properties of 4-[2-(hydroxymethyl)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
4-[2-(hydroxymethyl)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 429.55 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).