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

C24H21BrFN3O — CID 75655740

IUPAC3-(4-bromophenyl)-4-(3-fluorophenyl)-5-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCc1ccc(N2C(=O)C3NNC(c4ccc(Br)cc4)C3C2c2cccc(F)c2)cc1
InChIInChI=1S/C24H21BrFN3O/c1-14-5-11-19(12-6-14)29-23(16-3-2-4-18(26)13-16)20-21(27-28-22(20)24(29)30)15-7-9-17(25)10-8-15/h2-13,20-23,27-28H,1H3
InChIKeyBNQOMIJSMJPQNA-UHFFFAOYSA-N
MW466.35 g/mol
LogP4.82
Rot. Bonds3

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

3-(4-bromophenyl)-4-(3-fluorophenyl)-5-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 75655740) has the molecular formula C24H21BrFN3O and a molecular weight of 466.35 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-(3-fluorophenyl)-5-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-(3-fluorophenyl)-5-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID75655740
Molecular FormulaC24H21BrFN3O
Molecular Weight466.35 g/mol
Exact Mass465.09
IUPAC Name3-(4-bromophenyl)-4-(3-fluorophenyl)-5-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCc1ccc(N2C(=O)C3NNC(c4ccc(Br)cc4)C3C2c2cccc(F)c2)cc1
InChIInChI=1S/C24H21BrFN3O/c1-14-5-11-19(12-6-14)29-23(16-3-2-4-18(26)13-16)20-21(27-28-22(20)24(29)30)15-7-9-17(25)10-8-15/h2-13,20-23,27-28H,1H3
InChIKeyBNQOMIJSMJPQNA-UHFFFAOYSA-N
XLogP4.82
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-(3-fluorophenyl)-5-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-(4-bromophenyl)-4-(3-fluorophenyl)-5-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (CID 75655740) is 3-(4-bromophenyl)-4-(3-fluorophenyl)-5-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-(4-bromophenyl)-4-(3-fluorophenyl)-5-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-(4-bromophenyl)-4-(3-fluorophenyl)-5-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is Cc1ccc(N2C(=O)C3NNC(c4ccc(Br)cc4)C3C2c2cccc(F)c2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-4-(3-fluorophenyl)-5-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is BNQOMIJSMJPQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFN3O/c1-14-5-11-19(12-6-14)29-23(16-3-2-4-18(26)13-16)20-21(27-28-22(20)24(29)30)15-7-9-17(25)10-8-15/h2-13,20-23,27-28H,1H3.
What are the key properties of 3-(4-bromophenyl)-4-(3-fluorophenyl)-5-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
3-(4-bromophenyl)-4-(3-fluorophenyl)-5-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 466.35 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-(3-fluorophenyl)-5-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 75655740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).