3-tert-butyl-4-(1-oxidopyridin-1-ium-2-yl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C24H22N4O2S — CID 58365334

IUPAC3-tert-butyl-4-(1-oxidopyridin-1-ium-2-yl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)(C)c1[nH]nc2c1C(c1cccc[n+]1[O-])N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C24H22N4O2S/c1-24(2,3)22-19-20(25-26-22)23(29)28(21(19)18-6-4-5-12-27(18)30)17-9-7-15(8-10-17)16-11-13-31-14-16/h4-14,21H,1-3H3,(H,25,26)
InChIKeyYWAJAOSMBKUQGW-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.82
Rot. Bonds3

About 3-tert-butyl-4-(1-oxidopyridin-1-ium-2-yl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-tert-butyl-4-(1-oxidopyridin-1-ium-2-yl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365334) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-tert-butyl-4-(1-oxidopyridin-1-ium-2-yl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-(1-oxidopyridin-1-ium-2-yl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365334
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name3-tert-butyl-4-(1-oxidopyridin-1-ium-2-yl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)(C)c1[nH]nc2c1C(c1cccc[n+]1[O-])N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C24H22N4O2S/c1-24(2,3)22-19-20(25-26-22)23(29)28(21(19)18-6-4-5-12-27(18)30)17-9-7-15(8-10-17)16-11-13-31-14-16/h4-14,21H,1-3H3,(H,25,26)
InChIKeyYWAJAOSMBKUQGW-UHFFFAOYSA-N
XLogP4.82
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(1-oxidopyridin-1-ium-2-yl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-4-(1-oxidopyridin-1-ium-2-yl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365334) is 3-tert-butyl-4-(1-oxidopyridin-1-ium-2-yl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-4-(1-oxidopyridin-1-ium-2-yl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-4-(1-oxidopyridin-1-ium-2-yl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CC(C)(C)c1[nH]nc2c1C(c1cccc[n+]1[O-])N(c1ccc(-c3ccsc3)cc1)C2=O.
What is the InChIKey of 3-tert-butyl-4-(1-oxidopyridin-1-ium-2-yl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is YWAJAOSMBKUQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-24(2,3)22-19-20(25-26-22)23(29)28(21(19)18-6-4-5-12-27(18)30)17-9-7-15(8-10-17)16-11-13-31-14-16/h4-14,21H,1-3H3,(H,25,26).
What are the key properties of 3-tert-butyl-4-(1-oxidopyridin-1-ium-2-yl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-4-(1-oxidopyridin-1-ium-2-yl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 430.53 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(1-oxidopyridin-1-ium-2-yl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).