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

C22H22FN3O3 — CID 135785589

IUPAC4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)c(-c2n[nH]c3c2C(c2ccc(F)cc2)N(CCCO)C3=O)c(O)c1
InChIInChI=1S/C22H22FN3O3/c1-12-10-13(2)17(16(28)11-12)19-18-20(25-24-19)22(29)26(8-3-9-27)21(18)14-4-6-15(23)7-5-14/h4-7,10-11,21,27-28H,3,8-9H2,1-2H3,(H,24,25)
InChIKeyFVIUKKDAZAREHO-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.47
Rot. Bonds5

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

4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135785589) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135785589
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)c(-c2n[nH]c3c2C(c2ccc(F)cc2)N(CCCO)C3=O)c(O)c1
InChIInChI=1S/C22H22FN3O3/c1-12-10-13(2)17(16(28)11-12)19-18-20(25-24-19)22(29)26(8-3-9-27)21(18)14-4-6-15(23)7-5-14/h4-7,10-11,21,27-28H,3,8-9H2,1-2H3,(H,24,25)
InChIKeyFVIUKKDAZAREHO-UHFFFAOYSA-N
XLogP3.47
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785588
4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785591
3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785527
3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785569
5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785978
4-(4-bromophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785625
4-(4-chlorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785541
4-(4-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785662
4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785604
3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785944
5-butyl-4-(4-fluorophenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586088
4-(3,4-diethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786161

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135785589) is 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1cc(C)c(-c2n[nH]c3c2C(c2ccc(F)cc2)N(CCCO)C3=O)c(O)c1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is FVIUKKDAZAREHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-12-10-13(2)17(16(28)11-12)19-18-20(25-24-19)22(29)26(8-3-9-27)21(18)14-4-6-15(23)7-5-14/h4-7,10-11,21,27-28H,3,8-9H2,1-2H3,(H,24,25).
What are the key properties of 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 395.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135785589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).