3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H20ClN3O3 — CID 135670080

IUPAC3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CN2C(=O)c3[nH]nc(-c4cc(Cl)ccc4O)c3C2c2ccccc2)cc1
InChIInChI=1S/C25H20ClN3O3/c1-32-18-10-7-15(8-11-18)14-29-24(16-5-3-2-4-6-16)21-22(27-28-23(21)25(29)31)19-13-17(26)9-12-20(19)30/h2-13,24,30H,14H2,1H3,(H,27,28)
InChIKeyMUXNBLIKHCBZIQ-UHFFFAOYSA-N
MW445.91 g/mol
LogP5.19
Rot. Bonds5

About 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135670080) has the molecular formula C25H20ClN3O3 and a molecular weight of 445.91 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135670080
Molecular FormulaC25H20ClN3O3
Molecular Weight445.91 g/mol
Exact Mass445.12
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CN2C(=O)c3[nH]nc(-c4cc(Cl)ccc4O)c3C2c2ccccc2)cc1
InChIInChI=1S/C25H20ClN3O3/c1-32-18-10-7-15(8-11-18)14-29-24(16-5-3-2-4-6-16)21-22(27-28-23(21)25(29)31)19-13-17(26)9-12-20(19)30/h2-13,24,30H,14H2,1H3,(H,27,28)
InChIKeyMUXNBLIKHCBZIQ-UHFFFAOYSA-N
XLogP5.19
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670046
4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670113
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670111
3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670158
5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669894
3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669956
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587268
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670127
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669962
3-(5-chloro-2-hydroxyphenyl)-5-(2-hydroxyethyl)-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669417
3-(5-chloro-2-hydroxyphenyl)-4-(4-ethylphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670044
3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670045

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135670080) is 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(CN2C(=O)c3[nH]nc(-c4cc(Cl)ccc4O)c3C2c2ccccc2)cc1.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is MUXNBLIKHCBZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O3/c1-32-18-10-7-15(8-11-18)14-29-24(16-5-3-2-4-6-16)21-22(27-28-23(21)25(29)31)19-13-17(26)9-12-20(19)30/h2-13,24,30H,14H2,1H3,(H,27,28).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 445.91 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135670080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).