4-(2-fluorophenyl)-3-(2-hydroxy-4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H22FN3O2 — CID 135657264

IUPAC4-(2-fluorophenyl)-3-(2-hydroxy-4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2ccccc2F)N(CCc2ccccc2)C3=O)c(O)c1
InChIInChI=1S/C26H22FN3O2/c1-16-11-12-19(21(31)15-16)23-22-24(29-28-23)26(32)30(14-13-17-7-3-2-4-8-17)25(22)18-9-5-6-10-20(18)27/h2-12,15,25,31H,13-14H2,1H3,(H,28,29)
InChIKeyCDBXDUHKZNIZDK-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.02
Rot. Bonds5

About 4-(2-fluorophenyl)-3-(2-hydroxy-4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(2-fluorophenyl)-3-(2-hydroxy-4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135657264) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-(2-hydroxy-4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-(2-hydroxy-4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135657264
Molecular FormulaC26H22FN3O2
Molecular Weight427.48 g/mol
Exact Mass427.17
IUPAC Name4-(2-fluorophenyl)-3-(2-hydroxy-4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2ccccc2F)N(CCc2ccccc2)C3=O)c(O)c1
InChIInChI=1S/C26H22FN3O2/c1-16-11-12-19(21(31)15-16)23-22-24(29-28-23)26(32)30(14-13-17-7-3-2-4-8-17)25(22)18-9-5-6-10-20(18)27/h2-12,15,25,31H,13-14H2,1H3,(H,28,29)
InChIKeyCDBXDUHKZNIZDK-UHFFFAOYSA-N
XLogP5.02
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(2-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903104
(4S)-5-benzyl-3-(2-hydroxy-4-methylphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784031
(4R)-5-(3-ethoxypropyl)-4-(2-fluorophenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136833896
4-(2-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785989
3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4896110
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 666953
(4S)-4-(2-fluorophenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135888539
(4R)-4-(4-bromophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767400
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(2-fluorophenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586781
4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4859507
4-(3-bromophenyl)-3-(4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856739
4-(4-methylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855131

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-(2-hydroxy-4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(2-fluorophenyl)-3-(2-hydroxy-4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135657264) is 4-(2-fluorophenyl)-3-(2-hydroxy-4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(2-fluorophenyl)-3-(2-hydroxy-4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(2-fluorophenyl)-3-(2-hydroxy-4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(-c2n[nH]c3c2C(c2ccccc2F)N(CCc2ccccc2)C3=O)c(O)c1.
What is the InChIKey of 4-(2-fluorophenyl)-3-(2-hydroxy-4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is CDBXDUHKZNIZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2/c1-16-11-12-19(21(31)15-16)23-22-24(29-28-23)26(32)30(14-13-17-7-3-2-4-8-17)25(22)18-9-5-6-10-20(18)27/h2-12,15,25,31H,13-14H2,1H3,(H,28,29).
What are the key properties of 4-(2-fluorophenyl)-3-(2-hydroxy-4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(2-fluorophenyl)-3-(2-hydroxy-4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 427.48 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-(2-hydroxy-4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135657264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).