3-tert-butyl-5-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C25H28N4O3 — CID 76735689

IUPAC3-tert-butyl-5-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCON=C(C)c1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3C2c2ccccc2OC)cc1
InChIInChI=1S/C25H28N4O3/c1-15(28-32-6)16-11-13-17(14-12-16)29-22(18-9-7-8-10-19(18)31-5)20-21(24(29)30)26-27-23(20)25(2,3)4/h7-14,22H,1-6H3,(H,26,27)
InChIKeySUSXTKKRRKSDCU-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.84
Rot. Bonds5

About 3-tert-butyl-5-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-tert-butyl-5-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 76735689) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-tert-butyl-5-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-5-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID76735689
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name3-tert-butyl-5-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCON=C(C)c1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3C2c2ccccc2OC)cc1
InChIInChI=1S/C25H28N4O3/c1-15(28-32-6)16-11-13-17(14-12-16)29-22(18-9-7-8-10-19(18)31-5)20-21(24(29)30)26-27-23(20)25(2,3)4/h7-14,22H,1-6H3,(H,26,27)
InChIKeySUSXTKKRRKSDCU-UHFFFAOYSA-N
XLogP4.84
TPSA79.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(6-bromo-3-pyridinyl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365975
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-[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
5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045167
(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-(3-methoxy-2-pyridinyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045150
2-[3-tert-butyl-6-oxo-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid
CID 58365588
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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-5-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 76735689) is 3-tert-butyl-5-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-5-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-5-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CON=C(C)c1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3C2c2ccccc2OC)cc1.
What is the InChIKey of 3-tert-butyl-5-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is SUSXTKKRRKSDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-15(28-32-6)16-11-13-17(14-12-16)29-22(18-9-7-8-10-19(18)31-5)20-21(24(29)30)26-27-23(20)25(2,3)4/h7-14,22H,1-6H3,(H,26,27).
What are the key properties of 3-tert-butyl-5-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-5-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 432.52 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 76735689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).