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

C25H19ClFN3O2S — CID 135670078

IUPAC3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCSc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H19ClFN3O2S/c1-33-18-9-4-15(5-10-18)24-21-22(19-12-16(26)6-11-20(19)31)28-29-23(21)25(32)30(24)13-14-2-7-17(27)8-3-14/h2-12,24,31H,13H2,1H3,(H,28,29)
InChIKeyDCWQWBNBXASASL-UHFFFAOYSA-N
MW479.96 g/mol
LogP6.04
Rot. Bonds5

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

3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135670078) has the molecular formula C25H19ClFN3O2S and a molecular weight of 479.96 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135670078
Molecular FormulaC25H19ClFN3O2S
Molecular Weight479.96 g/mol
Exact Mass479.09
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCSc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H19ClFN3O2S/c1-33-18-9-4-15(5-10-18)24-21-22(19-12-16(26)6-11-20(19)31)28-29-23(21)25(32)30(24)13-14-2-7-17(27)8-3-14/h2-12,24,31H,13H2,1H3,(H,28,29)
InChIKeyDCWQWBNBXASASL-UHFFFAOYSA-N
XLogP6.04
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670067
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
3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670046
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669973
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670080
5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855325
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-ethylphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587208
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669947
3-(5-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669418
5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669894

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135670078) is 3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CSc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is DCWQWBNBXASASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O2S/c1-33-18-9-4-15(5-10-18)24-21-22(19-12-16(26)6-11-20(19)31)28-29-23(21)25(32)30(24)13-14-2-7-17(27)8-3-14/h2-12,24,31H,13H2,1H3,(H,28,29).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 479.96 g/mol, XLogP of 6.04, 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-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135670078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).