(4S)-3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H20ClN3O3 — CID 40793729

IUPAC(4S)-3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc([C@@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2c2ccccc2)c(OC)c1
InChIInChI=1S/C25H20ClN3O3/c1-31-18-12-13-19(20(14-18)32-2)24-21-22(15-8-10-16(26)11-9-15)27-28-23(21)25(30)29(24)17-6-4-3-5-7-17/h3-14,24H,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyJWQAVQVYXUENSC-XMMPIXPASA-N
MW445.91 g/mol
LogP5.50
Rot. Bonds5

About (4S)-3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4S)-3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 40793729) has the molecular formula C25H20ClN3O3 and a molecular weight of 445.91 g/mol. Its IUPAC name is (4S)-3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID40793729
Molecular FormulaC25H20ClN3O3
Molecular Weight445.91 g/mol
Exact Mass445.12
IUPAC Name(4S)-3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc([C@@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2c2ccccc2)c(OC)c1
InChIInChI=1S/C25H20ClN3O3/c1-31-18-12-13-19(20(14-18)32-2)24-21-22(15-8-10-16(26)11-9-15)27-28-23(21)25(30)29(24)17-6-4-3-5-7-17/h3-14,24H,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyJWQAVQVYXUENSC-XMMPIXPASA-N
XLogP5.50
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 3729341
4-(2,5-dimethoxyphenyl)-3,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 5345148
(4S)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 7464452
(4S)-5-(4-bromophenyl)-4-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51467358
(4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1409615
(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-(2,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857484
5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 3456601
(4S)-5-(4-fluorophenyl)-4-(2-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1279451
(4R)-4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 40994923
4-(2,4-dimethoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855350
(4R)-3-(4-chlorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1372910

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 40793729) is (4S)-3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc([C@@H]2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2c2ccccc2)c(OC)c1.
What is the InChIKey of (4S)-3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is JWQAVQVYXUENSC-XMMPIXPASA-N. The full InChI is InChI=1S/C25H20ClN3O3/c1-31-18-12-13-19(20(14-18)32-2)24-21-22(15-8-10-16(26)11-9-15)27-28-23(21)25(30)29(24)17-6-4-3-5-7-17/h3-14,24H,1-2H3,(H,27,28)/t24-/m1/s1.
What are the key properties of (4S)-3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4S)-3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 445.91 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 40793729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).