4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N,N-dimethylbenzamide

C25H28N4O3 — CID 58365234

IUPAC4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C25H28N4O3/c1-25(2,3)22-19-20(26-27-22)24(31)29(21(19)17-9-7-8-10-18(17)32-6)16-13-11-15(12-14-16)23(30)28(4)5/h7-14,21H,1-6H3,(H,26,27)
InChIKeyAGZHJVCAVPPWCO-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.17
Rot. Bonds4

About 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N,N-dimethylbenzamide

4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N,N-dimethylbenzamide (PubChem CID 58365234) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N,N-dimethylbenzamide
PubChem CID58365234
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C25H28N4O3/c1-25(2,3)22-19-20(26-27-22)24(31)29(21(19)17-9-7-8-10-18(17)32-6)16-13-11-15(12-14-16)23(30)28(4)5/h7-14,21H,1-6H3,(H,26,27)
InChIKeyAGZHJVCAVPPWCO-UHFFFAOYSA-N
XLogP4.17
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-[4-(2-methoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 3826960
Ethyl 4-[4-(2,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 662514
ethyl 4-(4-(4-hydroxyphenyl)-3-methyl-6-oxo-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl)benzoate
CID 662765
4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-(4-methylphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 662815
ethyl 4-(3-methyl-6-oxo-4-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl)benzoate
CID 662826
Ethyl 4-[4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 663202
Methyl 4-[3-methyl-5-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate
CID 3436636
3-Tert-butyl-4-(2-methoxyphenyl)-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58044921
3-(2-Hydroxyethyl)-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58044953
3-Butyl-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58044957
3-Tert-butyl-4-(3-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045031
3-Tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045045

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N,N-dimethylbenzamide (CID 58365234) is 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N,N-dimethylbenzamide is COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N,N-dimethylbenzamide?
The InChIKey is AGZHJVCAVPPWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-25(2,3)22-19-20(26-27-22)24(31)29(21(19)17-9-7-8-10-18(17)32-6)16-13-11-15(12-14-16)23(30)28(4)5/h7-14,21H,1-6H3,(H,26,27).
What are the key properties of 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N,N-dimethylbenzamide?
4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N,N-dimethylbenzamide has a molecular weight of 432.52 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 58365234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).