5-tert-butyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C21H19Cl2N3O — CID 43855633

IUPAC5-tert-butyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCC(C)(C)N1C(=O)c2[nH]nc(-c3ccccc3)c2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2N3O/c1-21(2,3)26-19(13-9-10-14(22)15(23)11-13)16-17(12-7-5-4-6-8-12)24-25-18(16)20(26)27/h4-11,19H,1-3H3,(H,24,25)
InChIKeyMXIXCKLNPMHLJR-UHFFFAOYSA-N
MW400.31 g/mol
LogP5.73
Rot. Bonds2

About 5-tert-butyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-tert-butyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855633) has the molecular formula C21H19Cl2N3O and a molecular weight of 400.31 g/mol. Its IUPAC name is 5-tert-butyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-tert-butyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43855633
Molecular FormulaC21H19Cl2N3O
Molecular Weight400.31 g/mol
Exact Mass399.09
IUPAC Name5-tert-butyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCC(C)(C)N1C(=O)c2[nH]nc(-c3ccccc3)c2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2N3O/c1-21(2,3)26-19(13-9-10-14(22)15(23)11-13)16-17(12-7-5-4-6-8-12)24-25-18(16)20(26)27/h4-11,19H,1-3H3,(H,24,25)
InChIKeyMXIXCKLNPMHLJR-UHFFFAOYSA-N
XLogP5.73
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.31
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-tert-butyl-4-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855528
4-(3,4-dichlorophenyl)-5-[(4-methylphenyl)methyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855634
5-cyclohexyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855632
5-tert-butyl-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856007
4-(3,4-dichlorophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856717
5-tert-butyl-4-(4-ethylphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856324
3-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857767
(4S)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783985
4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657216
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857786
5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858152
4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858845

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-tert-butyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855633) is 5-tert-butyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-tert-butyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-tert-butyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CC(C)(C)N1C(=O)c2[nH]nc(-c3ccccc3)c2C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-tert-butyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is MXIXCKLNPMHLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O/c1-21(2,3)26-19(13-9-10-14(22)15(23)11-13)16-17(12-7-5-4-6-8-12)24-25-18(16)20(26)27/h4-11,19H,1-3H3,(H,24,25).
What are the key properties of 5-tert-butyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-tert-butyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 400.31 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).