3,4-dimethyl-1-[2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]pyrrole-2,5-dione

C16H14F3N3O2 — CID 134255382

IUPAC3,4-dimethyl-1-[2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]pyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(C2=NN(c3ccccc3)C(C(F)(F)F)C2)C1=O
InChIInChI=1S/C16H14F3N3O2/c1-9-10(2)15(24)21(14(9)23)13-8-12(16(17,18)19)22(20-13)11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3
InChIKeyNGGMSEIBWXYOJS-UHFFFAOYSA-N
MW337.30 g/mol
LogP2.85
Rot. Bonds1

About 3,4-dimethyl-1-[2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]pyrrole-2,5-dione

3,4-dimethyl-1-[2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]pyrrole-2,5-dione (PubChem CID 134255382) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is 3,4-dimethyl-1-[2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-[2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]pyrrole-2,5-dione
PubChem CID134255382
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name3,4-dimethyl-1-[2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]pyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(C2=NN(c3ccccc3)C(C(F)(F)F)C2)C1=O
InChIInChI=1S/C16H14F3N3O2/c1-9-10(2)15(24)21(14(9)23)13-8-12(16(17,18)19)22(20-13)11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3
InChIKeyNGGMSEIBWXYOJS-UHFFFAOYSA-N
XLogP2.85
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.85
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 3,4-dimethyl-1-[2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]pyrrole-2,5-dione?
The IUPAC name of 3,4-dimethyl-1-[2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]pyrrole-2,5-dione (CID 134255382) is 3,4-dimethyl-1-[2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-[2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]pyrrole-2,5-dione?
The canonical SMILES for 3,4-dimethyl-1-[2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]pyrrole-2,5-dione is CC1=C(C)C(=O)N(C2=NN(c3ccccc3)C(C(F)(F)F)C2)C1=O.
What is the InChIKey of 3,4-dimethyl-1-[2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]pyrrole-2,5-dione?
The InChIKey is NGGMSEIBWXYOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c1-9-10(2)15(24)21(14(9)23)13-8-12(16(17,18)19)22(20-13)11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3.
What are the key properties of 3,4-dimethyl-1-[2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]pyrrole-2,5-dione?
3,4-dimethyl-1-[2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]pyrrole-2,5-dione has a molecular weight of 337.30 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-[2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]pyrrole-2,5-dione is sourced from PubChem (CID 134255382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).