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

C22H22BrN3O2 — CID 58365507

IUPAC5-(4-bromophenyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C22H22BrN3O2/c1-22(2,3)20-17-18(24-25-20)21(27)26(14-11-9-13(23)10-12-14)19(17)15-7-5-6-8-16(15)28-4/h5-12,19H,1-4H3,(H,24,25)
InChIKeySFDLZQOWHIXMER-UHFFFAOYSA-N
MW440.34 g/mol
LogP5.23
Rot. Bonds3

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

5-(4-bromophenyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365507) has the molecular formula C22H22BrN3O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365507
Molecular FormulaC22H22BrN3O2
Molecular Weight440.34 g/mol
Exact Mass439.09
IUPAC Name5-(4-bromophenyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C22H22BrN3O2/c1-22(2,3)20-17-18(24-25-20)21(27)26(14-11-9-13(23)10-12-14)19(17)15-7-5-6-8-16(15)28-4/h5-12,19H,1-4H3,(H,24,25)
InChIKeySFDLZQOWHIXMER-UHFFFAOYSA-N
XLogP5.23
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-(4-bromophenyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365507) is 5-(4-bromophenyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-(4-bromophenyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-(4-bromophenyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is SFDLZQOWHIXMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2/c1-22(2,3)20-17-18(24-25-20)21(27)26(14-11-9-13(23)10-12-14)19(17)15-7-5-6-8-16(15)28-4/h5-12,19H,1-4H3,(H,24,25).
What are the key properties of 5-(4-bromophenyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
5-(4-bromophenyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 440.34 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).