2-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]isoindole-1,3-dione

C19H12F3N3O2 — CID 2740985

IUPAC2-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]isoindole-1,3-dione
SMILESCn1nc(C(F)(F)F)c(-c2ccccc2)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H12F3N3O2/c1-24-16(25-17(26)12-9-5-6-10-13(12)18(25)27)14(11-7-3-2-4-8-11)15(23-24)19(20,21)22/h2-10H,1H3
InChIKeySSCJBXPGBXUCFT-UHFFFAOYSA-N
MW371.32 g/mol
LogP3.91
Rot. Bonds2

About 2-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]isoindole-1,3-dione

2-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]isoindole-1,3-dione (PubChem CID 2740985) has the molecular formula C19H12F3N3O2 and a molecular weight of 371.32 g/mol. Its IUPAC name is 2-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]isoindole-1,3-dione
PubChem CID2740985
Molecular FormulaC19H12F3N3O2
Molecular Weight371.32 g/mol
Exact Mass371.09
IUPAC Name2-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]isoindole-1,3-dione
SMILESCn1nc(C(F)(F)F)c(-c2ccccc2)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H12F3N3O2/c1-24-16(25-17(26)12-9-5-6-10-13(12)18(25)27)14(11-7-3-2-4-8-11)15(23-24)19(20,21)22/h2-10H,1H3
InChIKeySSCJBXPGBXUCFT-UHFFFAOYSA-N
XLogP3.91
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.91
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-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]isoindole-1,3-dione (CID 2740985) is 2-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]isoindole-1,3-dione is Cn1nc(C(F)(F)F)c(-c2ccccc2)c1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]isoindole-1,3-dione?
The InChIKey is SSCJBXPGBXUCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O2/c1-24-16(25-17(26)12-9-5-6-10-13(12)18(25)27)14(11-7-3-2-4-8-11)15(23-24)19(20,21)22/h2-10H,1H3.
What are the key properties of 2-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]isoindole-1,3-dione?
2-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]isoindole-1,3-dione has a molecular weight of 371.32 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 2740985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).