5-tert-butyl-4-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C21H20ClN3O — CID 43855528

IUPAC5-tert-butyl-4-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCC(C)(C)N1C(=O)c2[nH]nc(-c3ccccc3)c2C1c1ccccc1Cl
InChIInChI=1S/C21H20ClN3O/c1-21(2,3)25-19(14-11-7-8-12-15(14)22)16-17(13-9-5-4-6-10-13)23-24-18(16)20(25)26/h4-12,19H,1-3H3,(H,23,24)
InChIKeyXSVOBNWOPPTWIG-UHFFFAOYSA-N
MW365.86 g/mol
LogP5.07
Rot. Bonds2

About 5-tert-butyl-4-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-tert-butyl-4-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855528) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is 5-tert-butyl-4-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-tert-butyl-4-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43855528
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name5-tert-butyl-4-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCC(C)(C)N1C(=O)c2[nH]nc(-c3ccccc3)c2C1c1ccccc1Cl
InChIInChI=1S/C21H20ClN3O/c1-21(2,3)25-19(14-11-7-8-12-15(14)22)16-17(13-9-5-4-6-10-13)23-24-18(16)20(25)26/h4-12,19H,1-3H3,(H,23,24)
InChIKeyXSVOBNWOPPTWIG-UHFFFAOYSA-N
XLogP5.07
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-tert-butyl-4-(3,4-dichlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855633
4-(2-chlorophenyl)-5-[(4-methylphenyl)methyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855529
4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 51436112
4-(2-chlorophenyl)-3-(4-chlorophenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857670
5-tert-butyl-4-[4-(3-methylbutoxy)phenyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856007
4-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857668
5-butyl-4-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858742
(4S)-3-(4-bromophenyl)-4-(2-chlorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51467413
4-(2-chlorophenyl)-3-(4-chlorophenyl)-5-cyclohexyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857671
5-tert-butyl-4-(4-ethylphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856324
4-(2-chlorophenyl)-3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856606
5-tert-butyl-3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858152

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-tert-butyl-4-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855528) is 5-tert-butyl-4-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-tert-butyl-4-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-tert-butyl-4-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CC(C)(C)N1C(=O)c2[nH]nc(-c3ccccc3)c2C1c1ccccc1Cl.
What is the InChIKey of 5-tert-butyl-4-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is XSVOBNWOPPTWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O/c1-21(2,3)25-19(14-11-7-8-12-15(14)22)16-17(13-9-5-4-6-10-13)23-24-18(16)20(25)26/h4-12,19H,1-3H3,(H,23,24).
What are the key properties of 5-tert-butyl-4-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-tert-butyl-4-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 365.86 g/mol, XLogP of 5.07, 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-(2-chlorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).