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

C29H28FN3O2 — CID 135586470

IUPAC5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)c(O)c(-c2n[nH]c3c2C(c2ccc(C(C)C)cc2)N(Cc2ccc(F)cc2)C3=O)c1
InChIInChI=1S/C29H28FN3O2/c1-16(2)20-7-9-21(10-8-20)27-24-25(23-14-17(3)13-18(4)28(23)34)31-32-26(24)29(35)33(27)15-19-5-11-22(30)12-6-19/h5-14,16,27,34H,15H2,1-4H3,(H,31,32)
InChIKeyMXVQBHVIRSMMFH-UHFFFAOYSA-N
MW469.56 g/mol
LogP6.41
Rot. Bonds5

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

5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586470) has the molecular formula C29H28FN3O2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135586470
Molecular FormulaC29H28FN3O2
Molecular Weight469.56 g/mol
Exact Mass469.22
IUPAC Name5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)c(O)c(-c2n[nH]c3c2C(c2ccc(C(C)C)cc2)N(Cc2ccc(F)cc2)C3=O)c1
InChIInChI=1S/C29H28FN3O2/c1-16(2)20-7-9-21(10-8-20)27-24-25(23-14-17(3)13-18(4)28(23)34)31-32-26(24)29(35)33(27)15-19-5-11-22(30)12-6-19/h5-14,16,27,34H,15H2,1-4H3,(H,31,32)
InChIKeyMXVQBHVIRSMMFH-UHFFFAOYSA-N
XLogP6.41
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4888844
5-benzyl-4-(4-chlorophenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586284
5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586461
5-butyl-4-(4-fluorophenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586088
4-(3-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586458
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669973
5-[(2-chlorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586381
5-benzyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586308
5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586456
5-[(2-chlorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586425
4-(4-hexoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586373
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethylphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587208

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586470) is 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1cc(C)c(O)c(-c2n[nH]c3c2C(c2ccc(C(C)C)cc2)N(Cc2ccc(F)cc2)C3=O)c1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is MXVQBHVIRSMMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O2/c1-16(2)20-7-9-21(10-8-20)27-24-25(23-14-17(3)13-18(4)28(23)34)31-32-26(24)29(35)33(27)15-19-5-11-22(30)12-6-19/h5-14,16,27,34H,15H2,1-4H3,(H,31,32).
What are the key properties of 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 469.56 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).