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

C25H20FN3O3 — CID 43858446

IUPAC5-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(O)cc2)N(Cc2ccc(F)cc2)C3=O)cc1
InChIInChI=1S/C25H20FN3O3/c1-32-20-12-6-16(7-13-20)22-21-23(28-27-22)25(31)29(14-15-2-8-18(26)9-3-15)24(21)17-4-10-19(30)11-5-17/h2-13,24,30H,14H2,1H3,(H,27,28)
InChIKeyOUQWXTZCEUYEAZ-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.68
Rot. Bonds5

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

5-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858446) has the molecular formula C25H20FN3O3 and a molecular weight of 429.45 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43858446
Molecular FormulaC25H20FN3O3
Molecular Weight429.45 g/mol
Exact Mass429.15
IUPAC Name5-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(O)cc2)N(Cc2ccc(F)cc2)C3=O)cc1
InChIInChI=1S/C25H20FN3O3/c1-32-20-12-6-16(7-13-20)22-21-23(28-27-22)25(31)29(14-15-2-8-18(26)9-3-15)24(21)17-4-10-19(30)11-5-17/h2-13,24,30H,14H2,1H3,(H,27,28)
InChIKeyOUQWXTZCEUYEAZ-UHFFFAOYSA-N
XLogP4.68
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858446) is 5-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(-c2n[nH]c3c2C(c2ccc(O)cc2)N(Cc2ccc(F)cc2)C3=O)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is OUQWXTZCEUYEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3/c1-32-20-12-6-16(7-13-20)22-21-23(28-27-22)25(31)29(14-15-2-8-18(26)9-3-15)24(21)17-4-10-19(30)11-5-17/h2-13,24,30H,14H2,1H3,(H,27,28).
What are the key properties of 5-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 429.45 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).