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

C19H11ClF3N3O2 — CID 66770721

IUPAC2-[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccn(Cc2ccc(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C19H11ClF3N3O2/c20-12-6-5-11(15(9-12)19(21,22)23)10-25-8-7-16(24-25)26-17(27)13-3-1-2-4-14(13)18(26)28/h1-9H,10H2
InChIKeyMABSEAPSXMJEFM-UHFFFAOYSA-N
MW405.76 g/mol
LogP4.40
Rot. Bonds3

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

2-[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione (PubChem CID 66770721) has the molecular formula C19H11ClF3N3O2 and a molecular weight of 405.76 g/mol. Its IUPAC name is 2-[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione
PubChem CID66770721
Molecular FormulaC19H11ClF3N3O2
Molecular Weight405.76 g/mol
Exact Mass405.05
IUPAC Name2-[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccn(Cc2ccc(Cl)cc2C(F)(F)F)n1
InChIInChI=1S/C19H11ClF3N3O2/c20-12-6-5-11(15(9-12)19(21,22)23)10-25-8-7-16(24-25)26-17(27)13-3-1-2-4-14(13)18(26)28/h1-9H,10H2
InChIKeyMABSEAPSXMJEFM-UHFFFAOYSA-N
XLogP4.40
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 54.40
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-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione (CID 66770721) is 2-[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccn(Cc2ccc(Cl)cc2C(F)(F)F)n1.
What is the InChIKey of 2-[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione?
The InChIKey is MABSEAPSXMJEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O2/c20-12-6-5-11(15(9-12)19(21,22)23)10-25-8-7-16(24-25)26-17(27)13-3-1-2-4-14(13)18(26)28/h1-9H,10H2.
What are the key properties of 2-[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione?
2-[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione has a molecular weight of 405.76 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 66770721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).