5-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one

C24H22FN3O2 — CID 78213579

IUPAC5-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCc1ccc(C2NNC3C(=O)N(c4ccc(F)cc4)C(c4ccc(O)cc4)C32)cc1
InChIInChI=1S/C24H22FN3O2/c1-14-2-4-15(5-3-14)21-20-22(27-26-21)24(30)28(18-10-8-17(25)9-11-18)23(20)16-6-12-19(29)13-7-16/h2-13,20-23,26-27,29H,1H3
InChIKeyFSYYMLFIFSTQOG-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.76
Rot. Bonds3

About 5-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one

5-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 78213579) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID78213579
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name5-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCc1ccc(C2NNC3C(=O)N(c4ccc(F)cc4)C(c4ccc(O)cc4)C32)cc1
InChIInChI=1S/C24H22FN3O2/c1-14-2-4-15(5-3-14)21-20-22(27-26-21)24(30)28(18-10-8-17(25)9-11-18)23(20)16-6-12-19(29)13-7-16/h2-13,20-23,26-27,29H,1H3
InChIKeyFSYYMLFIFSTQOG-UHFFFAOYSA-N
XLogP3.76
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (CID 78213579) is 5-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is Cc1ccc(C2NNC3C(=O)N(c4ccc(F)cc4)C(c4ccc(O)cc4)C32)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is FSYYMLFIFSTQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-14-2-4-15(5-3-14)21-20-22(27-26-21)24(30)28(18-10-8-17(25)9-11-18)23(20)16-6-12-19(29)13-7-16/h2-13,20-23,26-27,29H,1H3.
What are the key properties of 5-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
5-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 403.46 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 78213579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).