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

C19H12F3N3O3 — CID 89433498

IUPAC2-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccn(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C19H12F3N3O3/c20-19(21,22)28-14-7-5-13(6-8-14)25-10-9-12(23-25)11-24-17(26)15-3-1-2-4-16(15)18(24)27/h1-10H,11H2
InChIKeyYSDLAANSNRACGP-UHFFFAOYSA-N
MW387.32 g/mol
LogP3.57
Rot. Bonds4

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

2-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]isoindole-1,3-dione (PubChem CID 89433498) has the molecular formula C19H12F3N3O3 and a molecular weight of 387.32 g/mol. Its IUPAC name is 2-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]isoindole-1,3-dione
PubChem CID89433498
Molecular FormulaC19H12F3N3O3
Molecular Weight387.32 g/mol
Exact Mass387.08
IUPAC Name2-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccn(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C19H12F3N3O3/c20-19(21,22)28-14-7-5-13(6-8-14)25-10-9-12(23-25)11-24-17(26)15-3-1-2-4-16(15)18(24)27/h1-10H,11H2
InChIKeyYSDLAANSNRACGP-UHFFFAOYSA-N
XLogP3.57
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]isoindole-1,3-dione (CID 89433498) is 2-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccn(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 2-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]isoindole-1,3-dione?
The InChIKey is YSDLAANSNRACGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O3/c20-19(21,22)28-14-7-5-13(6-8-14)25-10-9-12(23-25)11-24-17(26)15-3-1-2-4-16(15)18(24)27/h1-10H,11H2.
What are the key properties of 2-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]isoindole-1,3-dione?
2-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 387.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 89433498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).