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

C19H11F3IN3O2 — CID 66770874

IUPAC2-[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccn(Cc2ccc(I)cc2C(F)(F)F)n1
InChIInChI=1S/C19H11F3IN3O2/c20-19(21,22)15-9-12(23)6-5-11(15)10-25-8-7-16(24-25)26-17(27)13-3-1-2-4-14(13)18(26)28/h1-9H,10H2
InChIKeyUKBBVMWKVQYDIP-UHFFFAOYSA-N
MW497.21 g/mol
LogP4.36
Rot. Bonds3

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

2-[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione (PubChem CID 66770874) has the molecular formula C19H11F3IN3O2 and a molecular weight of 497.21 g/mol. Its IUPAC name is 2-[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione
PubChem CID66770874
Molecular FormulaC19H11F3IN3O2
Molecular Weight497.21 g/mol
Exact Mass496.98
IUPAC Name2-[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccn(Cc2ccc(I)cc2C(F)(F)F)n1
InChIInChI=1S/C19H11F3IN3O2/c20-19(21,22)15-9-12(23)6-5-11(15)10-25-8-7-16(24-25)26-17(27)13-3-1-2-4-14(13)18(26)28/h1-9H,10H2
InChIKeyUKBBVMWKVQYDIP-UHFFFAOYSA-N
XLogP4.36
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.21
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Gsk-5498A
CID 46945384
N-(1-benzyl-1H-pyrazol-3-yl)-3-fluorobenzamide
CID 1509639
N-(1-benzyl-1H-pyrazol-3-yl)-4-fluorobenzamide
CID 1509180
2-(1-Methyl-1H-pyrazol-3-yl)-1H-isoindole-1,3(2H)-dione
CID 614806
2-[4-[3-(Trifluoromethyl)pyrazol-1-yl]phenyl]isoindole-1,3-dione
CID 2809262
2-(1,3-dioxoisoindol-2-yl)-N-(1-methylpyrazol-3-yl)acetamide
CID 8198944
2-(1-methyl-1H-pyrazol-5-yl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 2808763
2-(1H-Pyrazol-3-yl)-1H-isoindole-1,3(2H)-dione
CID 2807896
2-(2-((2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl)(1H-pyrazol-1-ylmethyl)amino)ethyl)-1H-isoindole-1,3(2H)-dione
CID 361759
2-[1-Methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]isoindole-1,3-dione
CID 2740985
2-[1-(3-fluorobenzyl)-1H-pyrazol-3-yl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 71834360
2-{[1-(2,2-difluoroethyl)-1H-pyrazol-4-yl]methyl}-1H-isoindole-1,3(2H)-dione
CID 86207907

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione (CID 66770874) is 2-[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccn(Cc2ccc(I)cc2C(F)(F)F)n1.
What is the InChIKey of 2-[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione?
The InChIKey is UKBBVMWKVQYDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3IN3O2/c20-19(21,22)15-9-12(23)6-5-11(15)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-iodo-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione?
2-[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione has a molecular weight of 497.21 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 66770874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).