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

C24H21ClN4O2 — CID 58045118

IUPAC3-tert-butyl-4-(2-chlorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)(C)c1[nH]nc2c1C(c1ccccc1Cl)N(c1ccc(-c3ccon3)cc1)C2=O
InChIInChI=1S/C24H21ClN4O2/c1-24(2,3)22-19-20(26-27-22)23(30)29(21(19)16-6-4-5-7-17(16)25)15-10-8-14(9-11-15)18-12-13-31-28-18/h4-13,21H,1-3H3,(H,26,27)
InChIKeyKKRHNSXSCRQGNR-UHFFFAOYSA-N
MW432.91 g/mol
LogP5.77
Rot. Bonds3

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

3-tert-butyl-4-(2-chlorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58045118) has the molecular formula C24H21ClN4O2 and a molecular weight of 432.91 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-chlorophenyl)-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-chlorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58045118
Molecular FormulaC24H21ClN4O2
Molecular Weight432.91 g/mol
Exact Mass432.14
IUPAC Name3-tert-butyl-4-(2-chlorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)(C)c1[nH]nc2c1C(c1ccccc1Cl)N(c1ccc(-c3ccon3)cc1)C2=O
InChIInChI=1S/C24H21ClN4O2/c1-24(2,3)22-19-20(26-27-22)23(30)29(21(19)16-6-4-5-7-17(16)25)15-10-8-14(9-11-15)18-12-13-31-28-18/h4-13,21H,1-3H3,(H,26,27)
InChIKeyKKRHNSXSCRQGNR-UHFFFAOYSA-N
XLogP5.77
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-4-cyclohexyl-5-(4-isoxazol-3-ylphenyl)-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one
CID 24970326
3-Tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58044908
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-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045132
3-Tert-butyl-4-(4-chlorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045175
4-(2-Methoxyphenyl)-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 58045202
4-Cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 58045224
3-Tert-butyl-4-(2-ethoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365290
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
3-(1,3-Dihydroxy-2-methylpropan-2-yl)-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365765
3-Tert-butyl-4-(2-ethylphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58366031

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-chlorophenyl)-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-chlorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58045118) is 3-tert-butyl-4-(2-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CC(C)(C)c1[nH]nc2c1C(c1ccccc1Cl)N(c1ccc(-c3ccon3)cc1)C2=O.
What is the InChIKey of 3-tert-butyl-4-(2-chlorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is KKRHNSXSCRQGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2/c1-24(2,3)22-19-20(26-27-22)23(30)29(21(19)16-6-4-5-7-17(16)25)15-10-8-14(9-11-15)18-12-13-31-28-18/h4-13,21H,1-3H3,(H,26,27).
What are the key properties of 3-tert-butyl-4-(2-chlorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-4-(2-chlorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 432.91 g/mol, XLogP of 5.77, 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-(2-chlorophenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58045118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).