(4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H20BrN3O3 — CID 1489782

IUPAC(4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(O)cc2)N(c2ccc(Br)cc2)C3=O)cc1
InChIInChI=1S/C25H20BrN3O3/c1-2-32-20-13-5-15(6-14-20)22-21-23(28-27-22)25(31)29(18-9-7-17(26)8-10-18)24(21)16-3-11-19(30)12-4-16/h3-14,24,30H,2H2,1H3,(H,27,28)/t24-/m0/s1
InChIKeySAYUIHOANLBRDH-DEOSSOPVSA-N
MW490.36 g/mol
LogP5.69
Rot. Bonds5

About (4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 1489782) has the molecular formula C25H20BrN3O3 and a molecular weight of 490.36 g/mol. Its IUPAC name is (4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID1489782
Molecular FormulaC25H20BrN3O3
Molecular Weight490.36 g/mol
Exact Mass489.07
IUPAC Name(4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(O)cc2)N(c2ccc(Br)cc2)C3=O)cc1
InChIInChI=1S/C25H20BrN3O3/c1-2-32-20-13-5-15(6-14-20)22-21-23(28-27-22)25(31)29(18-9-7-17(26)8-10-18)24(21)16-3-11-19(30)12-4-16/h3-14,24,30H,2H2,1H3,(H,27,28)/t24-/m0/s1
InChIKeySAYUIHOANLBRDH-DEOSSOPVSA-N
XLogP5.69
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.36
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(4R)-3,4-bis(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 51467482
5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4775382
methyl 4-[(4R)-5-(4-ethoxycarbonylphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
CID 51467478
(4R)-4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 40994923
3-(4-bromophenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4917451
4-(4-fluorophenyl)-3,5-bis(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 58045326
(4S)-5-(4-bromophenyl)-4-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51467358
(4S)-5-(4-bromophenyl)-4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51467342
3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857553
4-(4-bromophenyl)-3-(4-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 56694185
4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 56588810
ethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 44825113

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 1489782) is (4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(O)cc2)N(c2ccc(Br)cc2)C3=O)cc1.
What is the InChIKey of (4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is SAYUIHOANLBRDH-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H20BrN3O3/c1-2-32-20-13-5-15(6-14-20)22-21-23(28-27-22)25(31)29(18-9-7-17(26)8-10-18)24(21)16-3-11-19(30)12-4-16/h3-14,24,30H,2H2,1H3,(H,27,28)/t24-/m0/s1.
What are the key properties of (4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 490.36 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 1489782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).