2-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-4-fluoroisoindole-1,3-dione

C21H12F7N3O2 — CID 59210385

IUPAC2-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-4-fluoroisoindole-1,3-dione
SMILESCc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1N1C(=O)c2cccc(F)c2C1=O
InChIInChI=1S/C21H12F7N3O2/c1-10-7-11(9-30-16(21(26,27)28)8-15(29-30)20(23,24)25)5-6-14(10)31-18(32)12-3-2-4-13(22)17(12)19(31)33/h2-8H,9H2,1H3
InChIKeyRIUDGWVCTWTDNU-UHFFFAOYSA-N
MW471.33 g/mol
LogP5.22
Rot. Bonds3

About 2-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-4-fluoroisoindole-1,3-dione

2-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-4-fluoroisoindole-1,3-dione (PubChem CID 59210385) has the molecular formula C21H12F7N3O2 and a molecular weight of 471.33 g/mol. Its IUPAC name is 2-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-4-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-4-fluoroisoindole-1,3-dione
PubChem CID59210385
Molecular FormulaC21H12F7N3O2
Molecular Weight471.33 g/mol
Exact Mass471.08
IUPAC Name2-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-4-fluoroisoindole-1,3-dione
SMILESCc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1N1C(=O)c2cccc(F)c2C1=O
InChIInChI=1S/C21H12F7N3O2/c1-10-7-11(9-30-16(21(26,27)28)8-15(29-30)20(23,24)25)5-6-14(10)31-18(32)12-3-2-4-13(22)17(12)19(31)33/h2-8H,9H2,1H3
InChIKeyRIUDGWVCTWTDNU-UHFFFAOYSA-N
XLogP5.22
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.33
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-4-fluoroisoindole-1,3-dione?
The IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-4-fluoroisoindole-1,3-dione (CID 59210385) is 2-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-4-fluoroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-4-fluoroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-4-fluoroisoindole-1,3-dione is Cc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1N1C(=O)c2cccc(F)c2C1=O.
What is the InChIKey of 2-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-4-fluoroisoindole-1,3-dione?
The InChIKey is RIUDGWVCTWTDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F7N3O2/c1-10-7-11(9-30-16(21(26,27)28)8-15(29-30)20(23,24)25)5-6-14(10)31-18(32)12-3-2-4-13(22)17(12)19(31)33/h2-8H,9H2,1H3.
What are the key properties of 2-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-4-fluoroisoindole-1,3-dione?
2-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-4-fluoroisoindole-1,3-dione has a molecular weight of 471.33 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-4-fluoroisoindole-1,3-dione is sourced from PubChem (CID 59210385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).