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

C21H20FN3O3 — CID 135785588

IUPAC4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)c(-c2n[nH]c3c2C(c2ccc(F)cc2)N(CCO)C3=O)c(O)c1
InChIInChI=1S/C21H20FN3O3/c1-11-9-12(2)16(15(27)10-11)18-17-19(24-23-18)21(28)25(7-8-26)20(17)13-3-5-14(22)6-4-13/h3-6,9-10,20,26-27H,7-8H2,1-2H3,(H,23,24)
InChIKeyVGTZPTDNAKEUMM-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.08
Rot. Bonds4

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

4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135785588) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135785588
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)c(-c2n[nH]c3c2C(c2ccc(F)cc2)N(CCO)C3=O)c(O)c1
InChIInChI=1S/C21H20FN3O3/c1-11-9-12(2)16(15(27)10-11)18-17-19(24-23-18)21(28)25(7-8-26)20(17)13-3-5-14(22)6-4-13/h3-6,9-10,20,26-27H,7-8H2,1-2H3,(H,23,24)
InChIKeyVGTZPTDNAKEUMM-UHFFFAOYSA-N
XLogP3.08
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785589
4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785591
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)-5-pentyl-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785527
(4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136791832
5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785978
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
4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657087
(4R)-4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783788
3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-methoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657086
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135785588) is 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-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-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1cc(C)c(-c2n[nH]c3c2C(c2ccc(F)cc2)N(CCO)C3=O)c(O)c1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is VGTZPTDNAKEUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-11-9-12(2)16(15(27)10-11)18-17-19(24-23-18)21(28)25(7-8-26)20(17)13-3-5-14(22)6-4-13/h3-6,9-10,20,26-27H,7-8H2,1-2H3,(H,23,24).
What are the key properties of 4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 381.41 g/mol, XLogP of 3.08, 4 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-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135785588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).