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

C25H24FN3O — CID 53447831

IUPAC5-(4-fluorophenyl)-3,4-bis(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCc1ccc(C2NNC3C(=O)N(c4ccc(F)cc4)C(c4ccc(C)cc4)C32)cc1
InChIInChI=1S/C25H24FN3O/c1-15-3-7-17(8-4-15)22-21-23(28-27-22)25(30)29(20-13-11-19(26)12-14-20)24(21)18-9-5-16(2)6-10-18/h3-14,21-24,27-28H,1-2H3
InChIKeyRLNUEVNNPDRXTM-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.36
Rot. Bonds3

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

5-(4-fluorophenyl)-3,4-bis(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 53447831) has the molecular formula C25H24FN3O and a molecular weight of 401.49 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3,4-bis(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3,4-bis(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID53447831
Molecular FormulaC25H24FN3O
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC Name5-(4-fluorophenyl)-3,4-bis(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCc1ccc(C2NNC3C(=O)N(c4ccc(F)cc4)C(c4ccc(C)cc4)C32)cc1
InChIInChI=1S/C25H24FN3O/c1-15-3-7-17(8-4-15)22-21-23(28-27-22)25(30)29(20-13-11-19(26)12-14-20)24(21)18-9-5-16(2)6-10-18/h3-14,21-24,27-28H,1-2H3
InChIKeyRLNUEVNNPDRXTM-UHFFFAOYSA-N
XLogP4.36
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3,4-bis(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-(4-fluorophenyl)-3,4-bis(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (CID 53447831) is 5-(4-fluorophenyl)-3,4-bis(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-(4-fluorophenyl)-3,4-bis(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-(4-fluorophenyl)-3,4-bis(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(C)cc4)C32)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-3,4-bis(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is RLNUEVNNPDRXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O/c1-15-3-7-17(8-4-15)22-21-23(28-27-22)25(30)29(20-13-11-19(26)12-14-20)24(21)18-9-5-16(2)6-10-18/h3-14,21-24,27-28H,1-2H3.
What are the key properties of 5-(4-fluorophenyl)-3,4-bis(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
5-(4-fluorophenyl)-3,4-bis(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 401.49 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3,4-bis(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 53447831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).