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

C24H22N4OS — CID 58365457

IUPAC4-(2-aminophenyl)-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)c1[nH]nc2c1C(c1ccccc1N)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C24H22N4OS/c1-14(2)21-20-22(27-26-21)24(29)28(23(20)18-5-3-4-6-19(18)25)17-9-7-15(8-10-17)16-11-12-30-13-16/h3-14,23H,25H2,1-2H3,(H,26,27)
InChIKeySMGDZPVXWRFQIZ-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.59
Rot. Bonds4

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

4-(2-aminophenyl)-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365457) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-(2-aminophenyl)-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name4-(2-aminophenyl)-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365457
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name4-(2-aminophenyl)-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)c1[nH]nc2c1C(c1ccccc1N)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C24H22N4OS/c1-14(2)21-20-22(27-26-21)24(29)28(23(20)18-5-3-4-6-19(18)25)17-9-7-15(8-10-17)16-11-12-30-13-16/h3-14,23H,25H2,1-2H3,(H,26,27)
InChIKeySMGDZPVXWRFQIZ-UHFFFAOYSA-N
XLogP5.59
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 4-(2-aminophenyl)-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365457) is 4-(2-aminophenyl)-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-aminophenyl)-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 4-(2-aminophenyl)-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CC(C)c1[nH]nc2c1C(c1ccccc1N)N(c1ccc(-c3ccsc3)cc1)C2=O.
What is the InChIKey of 4-(2-aminophenyl)-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is SMGDZPVXWRFQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-14(2)21-20-22(27-26-21)24(29)28(23(20)18-5-3-4-6-19(18)25)17-9-7-15(8-10-17)16-11-12-30-13-16/h3-14,23H,25H2,1-2H3,(H,26,27).
What are the key properties of 4-(2-aminophenyl)-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
4-(2-aminophenyl)-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 414.53 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).