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

C29H28ClN3O2 — CID 43856994

IUPAC4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCOc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H28ClN3O2/c1-3-4-17-35-24-15-11-22(12-16-24)28-25-26(21-9-5-19(2)6-10-21)31-32-27(25)29(34)33(28)18-20-7-13-23(30)14-8-20/h5-16,28H,3-4,17-18H2,1-2H3,(H,31,32)
InChIKeyVTWKPSULYWZXIU-UHFFFAOYSA-N
MW486.02 g/mol
LogP6.96
Rot. Bonds8

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

4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856994) has the molecular formula C29H28ClN3O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856994
Molecular FormulaC29H28ClN3O2
Molecular Weight486.02 g/mol
Exact Mass485.19
IUPAC Name4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCOc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H28ClN3O2/c1-3-4-17-35-24-15-11-22(12-16-24)28-25-26(21-9-5-19(2)6-10-21)31-32-27(25)29(34)33(28)18-20-7-13-23(30)14-8-20/h5-16,28H,3-4,17-18H2,1-2H3,(H,31,32)
InChIKeyVTWKPSULYWZXIU-UHFFFAOYSA-N
XLogP6.96
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 56.96
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 4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856994) is 4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is VTWKPSULYWZXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O2/c1-3-4-17-35-24-15-11-22(12-16-24)28-25-26(21-9-5-19(2)6-10-21)31-32-27(25)29(34)33(28)18-20-7-13-23(30)14-8-20/h5-16,28H,3-4,17-18H2,1-2H3,(H,31,32).
What are the key properties of 4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 486.02 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).