2-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]isoindole-1,3-dione

C18H11F3N4O2 — CID 142754074

IUPAC2-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]isoindole-1,3-dione
SMILESCc1c(N2C(=O)c3ccccc3C2=O)n[nH]c1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H11F3N4O2/c1-9-14(10-6-7-13(22-8-10)18(19,20)21)23-24-15(9)25-16(26)11-4-2-3-5-12(11)17(25)27/h2-8H,1H3,(H,23,24)
InChIKeyHYLOWKWOJFWEDJ-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.60
Rot. Bonds2

About 2-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]isoindole-1,3-dione

2-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]isoindole-1,3-dione (PubChem CID 142754074) has the molecular formula C18H11F3N4O2 and a molecular weight of 372.31 g/mol. Its IUPAC name is 2-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]isoindole-1,3-dione
PubChem CID142754074
Molecular FormulaC18H11F3N4O2
Molecular Weight372.31 g/mol
Exact Mass372.08
IUPAC Name2-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]isoindole-1,3-dione
SMILESCc1c(N2C(=O)c3ccccc3C2=O)n[nH]c1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H11F3N4O2/c1-9-14(10-6-7-13(22-8-10)18(19,20)21)23-24-15(9)25-16(26)11-4-2-3-5-12(11)17(25)27/h2-8H,1H3,(H,23,24)
InChIKeyHYLOWKWOJFWEDJ-UHFFFAOYSA-N
XLogP3.60
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
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-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]isoindole-1,3-dione (CID 142754074) is 2-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]isoindole-1,3-dione is Cc1c(N2C(=O)c3ccccc3C2=O)n[nH]c1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]isoindole-1,3-dione?
The InChIKey is HYLOWKWOJFWEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O2/c1-9-14(10-6-7-13(22-8-10)18(19,20)21)23-24-15(9)25-16(26)11-4-2-3-5-12(11)17(25)27/h2-8H,1H3,(H,23,24).
What are the key properties of 2-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]isoindole-1,3-dione?
2-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]isoindole-1,3-dione has a molecular weight of 372.31 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 142754074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).