5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C24H18ClN3O3 — CID 3456601

IUPAC5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C24H18ClN3O3/c1-31-19-13-15(7-12-18(19)29)23-20-21(14-5-3-2-4-6-14)26-27-22(20)24(30)28(23)17-10-8-16(25)9-11-17/h2-13,23,29H,1H3,(H,26,27)
InChIKeyPZYKPTSLCKKASA-UHFFFAOYSA-N
MW431.88 g/mol
LogP5.19
Rot. Bonds4

About 5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 3456601) has the molecular formula C24H18ClN3O3 and a molecular weight of 431.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID3456601
Molecular FormulaC24H18ClN3O3
Molecular Weight431.88 g/mol
Exact Mass431.10
IUPAC Name5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C24H18ClN3O3/c1-31-19-13-15(7-12-18(19)29)23-20-21(14-5-3-2-4-6-14)26-27-22(20)24(30)28(23)17-10-8-16(25)9-11-17/h2-13,23,29H,1H3,(H,26,27)
InChIKeyPZYKPTSLCKKASA-UHFFFAOYSA-N
XLogP5.19
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.88
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 19587795
4-(4-chlorophenyl)-5-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4639162
(4S)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 7464452
(4R)-5-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 29132048
(4S)-5-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 29132047
(4R)-4-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 41035010
(4S)-4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1409615
(4S)-3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 40793729
4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 56588810
4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-(4-methylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 662815
4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-5-(pyridin-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 56959472
4-[4-(3-methoxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 11957226

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 3456601) is 5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is PZYKPTSLCKKASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O3/c1-31-19-13-15(7-12-18(19)29)23-20-21(14-5-3-2-4-6-14)26-27-22(20)24(30)28(23)17-10-8-16(25)9-11-17/h2-13,23,29H,1H3,(H,26,27).
What are the key properties of 5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 431.88 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 3456601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).