1-(3-iodobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium

C10H5F3IIrN2- — CID 155646478

IUPAC1-(3-iodobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium
SMILESFC(F)(F)c1ccn(-c2[c-]ccc(I)c2)n1.[Ir]
InChIInChI=1S/C10H5F3IN2.Ir/c11-10(12,13)9-4-5-16(15-9)8-3-1-2-7(14)6-8;/h1-2,4-6H;/q-1;
InChIKeyBZWFDEURELOBIU-UHFFFAOYSA-N
MW529.28 g/mol
LogP3.29
Rot. Bonds1

About 1-(3-iodobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium

1-(3-iodobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium (PubChem CID 155646478) has the molecular formula C10H5F3IIrN2- and a molecular weight of 529.28 g/mol. Its IUPAC name is 1-(3-iodobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium.

Molecular Properties

Compound Name1-(3-iodobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium
PubChem CID155646478
Molecular FormulaC10H5F3IIrN2-
Molecular Weight529.28 g/mol
Exact Mass529.91
IUPAC Name1-(3-iodobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium
SMILESFC(F)(F)c1ccn(-c2[c-]ccc(I)c2)n1.[Ir]
InChIInChI=1S/C10H5F3IN2.Ir/c11-10(12,13)9-4-5-16(15-9)8-3-1-2-7(14)6-8;/h1-2,4-6H;/q-1;
InChIKeyBZWFDEURELOBIU-UHFFFAOYSA-N
XLogP3.29
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.28
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-3-(trifluoromethyl)-1H-pyrazole
CID 2780404
3-(Difluoromethyl)-1-methyl-1H-pyrazole
CID 54241061
1-(difluoromethyl)-5-methyl-1H-pyrazole
CID 4001573
1-(difluoromethyl)-3-methyl-1H-pyrazole
CID 5135684
1,3-Bis(trifluoromethyl)pyrazole
CID 18006161
1-Propyl-3-(trifluoromethyl)pyrazole
CID 18769395
2-(3-(Trifluoromethyl)-1H-pyrazol-1-yl)acetonitrile
CID 19576740
5-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 20691955
Iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 21044134
1-tert-butyl-3-(trifluoromethyl)-1H-pyrazole
CID 23395987
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole
CID 25247454
1-(2,2-difluoroethyl)-5-methyl-1H-pyrazole
CID 25247500

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium?
The IUPAC name of 1-(3-iodobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium (CID 155646478) is 1-(3-iodobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium.
What is the SMILES notation for 1-(3-iodobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium?
The canonical SMILES for 1-(3-iodobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium is FC(F)(F)c1ccn(-c2[c-]ccc(I)c2)n1.[Ir].
What is the InChIKey of 1-(3-iodobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium?
The InChIKey is BZWFDEURELOBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3IN2.Ir/c11-10(12,13)9-4-5-16(15-9)8-3-1-2-7(14)6-8;/h1-2,4-6H;/q-1;.
What are the key properties of 1-(3-iodobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium?
1-(3-iodobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium has a molecular weight of 529.28 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium is sourced from PubChem (CID 155646478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).