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

C21H21BrN4O2 — CID 58365975

IUPAC5-(6-bromo-3-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)nc1
InChIInChI=1S/C21H21BrN4O2/c1-21(2,3)19-16-17(24-25-19)20(27)26(12-9-10-15(22)23-11-12)18(16)13-7-5-6-8-14(13)28-4/h5-11,18H,1-4H3,(H,24,25)
InChIKeyPGSCFHRNKGQKSZ-UHFFFAOYSA-N
MW441.33 g/mol
LogP4.62
Rot. Bonds3

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

5-(6-bromo-3-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365975) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 5-(6-bromo-3-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-(6-bromo-3-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365975
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC Name5-(6-bromo-3-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)nc1
InChIInChI=1S/C21H21BrN4O2/c1-21(2,3)19-16-17(24-25-19)20(27)26(12-9-10-15(22)23-11-12)18(16)13-7-5-6-8-14(13)28-4/h5-11,18H,1-4H3,(H,24,25)
InChIKeyPGSCFHRNKGQKSZ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-5-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 76735689
3-tert-butyl-5-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045314
5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045167
5-[4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-N-methyl-1,2-oxazole-3-carboxamide
CID 58045114
(4S)-4-(2-methoxyphenyl)-3-methyl-5-(4-methylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 937617
3-tert-butyl-4-[2-(2-oxopropoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365332
2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetic acid
CID 58365960
3-tert-butyl-4-[2-(2-methylsulfinylethoxy)phenyl]-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365509
2-[2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenoxy]acetonitrile
CID 58365792
3-tert-butyl-5-[4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 145485479
3-tert-butyl-4-(3-methoxy-2-pyridinyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045150
3-tert-butyl-4-(2-methoxyphenyl)-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one
CID 145485485

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-3-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-(6-bromo-3-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365975) is 5-(6-bromo-3-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-(6-bromo-3-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-(6-bromo-3-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)nc1.
What is the InChIKey of 5-(6-bromo-3-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is PGSCFHRNKGQKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-21(2,3)19-16-17(24-25-19)20(27)26(12-9-10-15(22)23-11-12)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-(6-bromo-3-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
5-(6-bromo-3-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-(6-bromo-3-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).