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

C24H28N4O2 — CID 58366032

IUPAC3-tert-butyl-5-[4-(dimethylamino)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C24H28N4O2/c1-24(2,3)22-19-20(25-26-22)23(29)28(16-13-11-15(12-14-16)27(4)5)21(19)17-9-7-8-10-18(17)30-6/h7-14,21H,1-6H3,(H,25,26)
InChIKeyXNOYSEZNLJXOGH-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.53
Rot. Bonds4

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

3-tert-butyl-5-[4-(dimethylamino)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58366032) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-tert-butyl-5-[4-(dimethylamino)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-5-[4-(dimethylamino)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58366032
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name3-tert-butyl-5-[4-(dimethylamino)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C24H28N4O2/c1-24(2,3)22-19-20(25-26-22)23(29)28(16-13-11-15(12-14-16)27(4)5)21(19)17-9-7-8-10-18(17)30-6/h7-14,21H,1-6H3,(H,25,26)
InChIKeyXNOYSEZNLJXOGH-UHFFFAOYSA-N
XLogP4.53
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[4-(dimethylamino)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-5-[4-(dimethylamino)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58366032) is 3-tert-butyl-5-[4-(dimethylamino)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-5-[4-(dimethylamino)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-5-[4-(dimethylamino)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(N(C)C)cc1.
What is the InChIKey of 3-tert-butyl-5-[4-(dimethylamino)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is XNOYSEZNLJXOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-24(2,3)22-19-20(25-26-22)23(29)28(16-13-11-15(12-14-16)27(4)5)21(19)17-9-7-8-10-18(17)30-6/h7-14,21H,1-6H3,(H,25,26).
What are the key properties of 3-tert-butyl-5-[4-(dimethylamino)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-5-[4-(dimethylamino)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 404.51 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[4-(dimethylamino)phenyl]-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58366032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).