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

C26H31N3O2 — CID 58365917

IUPAC3-tert-butyl-5-(4-tert-butylphenyl)-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H31N3O2/c1-25(2,3)16-12-14-17(15-13-16)29-22(18-10-8-9-11-19(18)31-7)20-21(24(29)30)27-28-23(20)26(4,5)6/h8-15,22H,1-7H3,(H,27,28)
InChIKeyJXQLSSXSIXTLMR-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.76
Rot. Bonds3

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

3-tert-butyl-5-(4-tert-butylphenyl)-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365917) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-tert-butyl-5-(4-tert-butylphenyl)-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-5-(4-tert-butylphenyl)-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365917
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name3-tert-butyl-5-(4-tert-butylphenyl)-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H31N3O2/c1-25(2,3)16-12-14-17(15-13-16)29-22(18-10-8-9-11-19(18)31-7)20-21(24(29)30)27-28-23(20)26(4,5)6/h8-15,22H,1-7H3,(H,27,28)
InChIKeyJXQLSSXSIXTLMR-UHFFFAOYSA-N
XLogP5.76
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(4-tert-butylphenyl)-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-5-(4-tert-butylphenyl)-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365917) is 3-tert-butyl-5-(4-tert-butylphenyl)-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-5-(4-tert-butylphenyl)-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-5-(4-tert-butylphenyl)-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-tert-butyl-5-(4-tert-butylphenyl)-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is JXQLSSXSIXTLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-25(2,3)16-12-14-17(15-13-16)29-22(18-10-8-9-11-19(18)31-7)20-21(24(29)30)27-28-23(20)26(4,5)6/h8-15,22H,1-7H3,(H,27,28).
What are the key properties of 3-tert-butyl-5-(4-tert-butylphenyl)-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-5-(4-tert-butylphenyl)-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 417.55 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(4-tert-butylphenyl)-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).