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

C25H24N4O2S — CID 58365269

IUPAC5-(3-amino-4-thiophen-3-ylphenyl)-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)c(N)c1
InChIInChI=1S/C25H24N4O2S/c1-14(2)22-21-23(28-27-22)25(30)29(24(21)18-6-4-5-7-20(18)31-3)16-8-9-17(19(26)12-16)15-10-11-32-13-15/h4-14,24H,26H2,1-3H3,(H,27,28)
InChIKeyVWFDSJHVQDPLLO-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.60
Rot. Bonds5

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

5-(3-amino-4-thiophen-3-ylphenyl)-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365269) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 5-(3-amino-4-thiophen-3-ylphenyl)-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-(3-amino-4-thiophen-3-ylphenyl)-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365269
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name5-(3-amino-4-thiophen-3-ylphenyl)-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)c(N)c1
InChIInChI=1S/C25H24N4O2S/c1-14(2)22-21-23(28-27-22)25(30)29(24(21)18-6-4-5-7-20(18)31-3)16-8-9-17(19(26)12-16)15-10-11-32-13-15/h4-14,24H,26H2,1-3H3,(H,27,28)
InChIKeyVWFDSJHVQDPLLO-UHFFFAOYSA-N
XLogP5.60
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4-thiophen-3-ylphenyl)-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-(3-amino-4-thiophen-3-ylphenyl)-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365269) is 5-(3-amino-4-thiophen-3-ylphenyl)-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-(3-amino-4-thiophen-3-ylphenyl)-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-(3-amino-4-thiophen-3-ylphenyl)-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)c(N)c1.
What is the InChIKey of 5-(3-amino-4-thiophen-3-ylphenyl)-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is VWFDSJHVQDPLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-14(2)22-21-23(28-27-22)25(30)29(24(21)18-6-4-5-7-20(18)31-3)16-8-9-17(19(26)12-16)15-10-11-32-13-15/h4-14,24H,26H2,1-3H3,(H,27,28).
What are the key properties of 5-(3-amino-4-thiophen-3-ylphenyl)-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
5-(3-amino-4-thiophen-3-ylphenyl)-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 444.56 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4-thiophen-3-ylphenyl)-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).