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

C21H21BrN4O2 — CID 58365322

IUPAC5-(5-bromo-2-pyridinyl)-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)cn1
InChIInChI=1S/C21H21BrN4O2/c1-21(2,3)19-16-17(24-25-19)20(27)26(15-10-9-12(22)11-23-15)18(16)13-7-5-6-8-14(13)28-4/h5-11,18H,1-4H3,(H,24,25)
InChIKeyMOUQUSSXULGVJU-UHFFFAOYSA-N
MW441.33 g/mol
LogP4.62
Rot. Bonds3

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

5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365322) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365322
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC Name5-(5-bromo-2-pyridinyl)-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)cn1
InChIInChI=1S/C21H21BrN4O2/c1-21(2,3)19-16-17(24-25-19)20(27)26(15-10-9-12(22)11-23-15)18(16)13-7-5-6-8-14(13)28-4/h5-11,18H,1-4H3,(H,24,25)
InChIKeyMOUQUSSXULGVJU-UHFFFAOYSA-N
XLogP4.62
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365322) is 5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-(5-bromo-2-pyridinyl)-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)cn1.
What is the InChIKey of 5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is MOUQUSSXULGVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-21(2,3)19-16-17(24-25-19)20(27)26(15-10-9-12(22)11-23-15)18(16)13-7-5-6-8-14(13)28-4/h5-11,18H,1-4H3,(H,24,25).
What are the key properties of 5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 441.33 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).