3-tert-butyl-4-[2-(dimethylamino)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C26H27N5O2 — CID 58365494

IUPAC3-tert-butyl-4-[2-(dimethylamino)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCN(C)c1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C26H27N5O2/c1-26(2,3)24-21-22(27-28-24)25(32)31(23(21)18-8-6-7-9-20(18)30(4)5)17-12-10-16(11-13-17)19-14-15-33-29-19/h6-15,23H,1-5H3,(H,27,28)
InChIKeyIUILRNVCPMSUEG-UHFFFAOYSA-N
MW441.54 g/mol
LogP5.18
Rot. Bonds4

About 3-tert-butyl-4-[2-(dimethylamino)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-tert-butyl-4-[2-(dimethylamino)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365494) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-(dimethylamino)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-[2-(dimethylamino)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365494
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name3-tert-butyl-4-[2-(dimethylamino)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCN(C)c1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C26H27N5O2/c1-26(2,3)24-21-22(27-28-24)25(32)31(23(21)18-8-6-7-9-20(18)30(4)5)17-12-10-16(11-13-17)19-14-15-33-29-19/h6-15,23H,1-5H3,(H,27,28)
InChIKeyIUILRNVCPMSUEG-UHFFFAOYSA-N
XLogP5.18
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[2-(dimethylamino)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-4-[2-(dimethylamino)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365494) is 3-tert-butyl-4-[2-(dimethylamino)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-4-[2-(dimethylamino)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-4-[2-(dimethylamino)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CN(C)c1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of 3-tert-butyl-4-[2-(dimethylamino)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is IUILRNVCPMSUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-26(2,3)24-21-22(27-28-24)25(32)31(23(21)18-8-6-7-9-20(18)30(4)5)17-12-10-16(11-13-17)19-14-15-33-29-19/h6-15,23H,1-5H3,(H,27,28).
What are the key properties of 3-tert-butyl-4-[2-(dimethylamino)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-4-[2-(dimethylamino)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 441.54 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[2-(dimethylamino)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).