5-[(4-methylphenyl)methyl]-4-(4-pentoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C30H31N3O2 — CID 43855981

IUPAC5-[(4-methylphenyl)methyl]-4-(4-pentoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCCOc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C30H31N3O2/c1-3-4-8-19-35-25-17-15-24(16-18-25)29-26-27(23-9-6-5-7-10-23)31-32-28(26)30(34)33(29)20-22-13-11-21(2)12-14-22/h5-7,9-18,29H,3-4,8,19-20H2,1-2H3,(H,31,32)
InChIKeyFEEKWQLVKZFZON-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.70
Rot. Bonds9

About 5-[(4-methylphenyl)methyl]-4-(4-pentoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-[(4-methylphenyl)methyl]-4-(4-pentoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855981) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-4-(4-pentoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]-4-(4-pentoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43855981
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Name5-[(4-methylphenyl)methyl]-4-(4-pentoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCCOc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C30H31N3O2/c1-3-4-8-19-35-25-17-15-24(16-18-25)29-26-27(23-9-6-5-7-10-23)31-32-28(26)30(34)33(29)20-22-13-11-21(2)12-14-22/h5-7,9-18,29H,3-4,8,19-20H2,1-2H3,(H,31,32)
InChIKeyFEEKWQLVKZFZON-UHFFFAOYSA-N
XLogP6.70
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[(4-methylphenyl)methyl]-4-(4-pentoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[(4-methylphenyl)methyl]-4-(4-pentoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855981) is 5-[(4-methylphenyl)methyl]-4-(4-pentoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]-4-(4-pentoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[(4-methylphenyl)methyl]-4-(4-pentoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCOc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccc(C)cc2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methyl]-4-(4-pentoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is FEEKWQLVKZFZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-3-4-8-19-35-25-17-15-24(16-18-25)29-26-27(23-9-6-5-7-10-23)31-32-28(26)30(34)33(29)20-22-13-11-21(2)12-14-22/h5-7,9-18,29H,3-4,8,19-20H2,1-2H3,(H,31,32).
What are the key properties of 5-[(4-methylphenyl)methyl]-4-(4-pentoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-[(4-methylphenyl)methyl]-4-(4-pentoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 465.60 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl]-4-(4-pentoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).