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

C21H19Cl2N3O — CID 155547578

IUPAC3-tert-butyl-5-(3-chlorophenyl)-4-(4-chlorophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)(C)c1[nH]nc2c1C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1)C2=O
InChIInChI=1S/C21H19Cl2N3O/c1-21(2,3)19-16-17(24-25-19)20(27)26(15-6-4-5-14(23)11-15)18(16)12-7-9-13(22)10-8-12/h4-11,18H,1-3H3,(H,24,25)
InChIKeyHCPYEOGIEJRAEF-UHFFFAOYSA-N
MW400.31 g/mol
LogP5.76
Rot. Bonds2

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

3-tert-butyl-5-(3-chlorophenyl)-4-(4-chlorophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 155547578) has the molecular formula C21H19Cl2N3O and a molecular weight of 400.31 g/mol. Its IUPAC name is 3-tert-butyl-5-(3-chlorophenyl)-4-(4-chlorophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-5-(3-chlorophenyl)-4-(4-chlorophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID155547578
Molecular FormulaC21H19Cl2N3O
Molecular Weight400.31 g/mol
Exact Mass399.09
IUPAC Name3-tert-butyl-5-(3-chlorophenyl)-4-(4-chlorophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)(C)c1[nH]nc2c1C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1)C2=O
InChIInChI=1S/C21H19Cl2N3O/c1-21(2,3)19-16-17(24-25-19)20(27)26(15-6-4-5-14(23)11-15)18(16)12-7-9-13(22)10-8-12/h4-11,18H,1-3H3,(H,24,25)
InChIKeyHCPYEOGIEJRAEF-UHFFFAOYSA-N
XLogP5.76
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 ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(3-chlorophenyl)-4-(4-chlorophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-5-(3-chlorophenyl)-4-(4-chlorophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 155547578) is 3-tert-butyl-5-(3-chlorophenyl)-4-(4-chlorophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-5-(3-chlorophenyl)-4-(4-chlorophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-5-(3-chlorophenyl)-4-(4-chlorophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CC(C)(C)c1[nH]nc2c1C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1)C2=O.
What is the InChIKey of 3-tert-butyl-5-(3-chlorophenyl)-4-(4-chlorophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is HCPYEOGIEJRAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O/c1-21(2,3)19-16-17(24-25-19)20(27)26(15-6-4-5-14(23)11-15)18(16)12-7-9-13(22)10-8-12/h4-11,18H,1-3H3,(H,24,25).
What are the key properties of 3-tert-butyl-5-(3-chlorophenyl)-4-(4-chlorophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-5-(3-chlorophenyl)-4-(4-chlorophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 400.31 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(3-chlorophenyl)-4-(4-chlorophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 155547578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).