4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H19BrFN3O — CID 43856778

IUPAC4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2ccc(Br)cc2)N(Cc2ccc(F)cc2)C3=O)cc1
InChIInChI=1S/C25H19BrFN3O/c1-15-2-6-17(7-3-15)22-21-23(29-28-22)25(31)30(14-16-4-12-20(27)13-5-16)24(21)18-8-10-19(26)11-9-18/h2-13,24H,14H2,1H3,(H,28,29)
InChIKeyUDVKAYASXDOEKS-UHFFFAOYSA-N
MW476.35 g/mol
LogP6.03
Rot. Bonds4

About 4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856778) has the molecular formula C25H19BrFN3O and a molecular weight of 476.35 g/mol. Its IUPAC name is 4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856778
Molecular FormulaC25H19BrFN3O
Molecular Weight476.35 g/mol
Exact Mass475.07
IUPAC Name4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2ccc(Br)cc2)N(Cc2ccc(F)cc2)C3=O)cc1
InChIInChI=1S/C25H19BrFN3O/c1-15-2-6-17(7-3-15)22-21-23(29-28-22)25(31)30(14-16-4-12-20(27)13-5-16)24(21)18-8-10-19(26)11-9-18/h2-13,24H,14H2,1H3,(H,28,29)
InChIKeyUDVKAYASXDOEKS-UHFFFAOYSA-N
XLogP6.03
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.35
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856778) is 4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(-c2n[nH]c3c2C(c2ccc(Br)cc2)N(Cc2ccc(F)cc2)C3=O)cc1.
What is the InChIKey of 4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is UDVKAYASXDOEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrFN3O/c1-15-2-6-17(7-3-15)22-21-23(29-28-22)25(31)30(14-16-4-12-20(27)13-5-16)24(21)18-8-10-19(26)11-9-18/h2-13,24H,14H2,1H3,(H,28,29).
What are the key properties of 4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 476.35 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).