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

C10H5BrF3IrN2- — CID 155646393

IUPAC1-(3-bromobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium
SMILESFC(F)(F)c1ccn(-c2[c-]ccc(Br)c2)n1.[Ir]
InChIInChI=1S/C10H5BrF3N2.Ir/c11-7-2-1-3-8(6-7)16-5-4-9(15-16)10(12,13)14;/h1-2,4-6H;/q-1;
InChIKeyCCVOCRMGFHWQOG-UHFFFAOYSA-N
MW482.28 g/mol
LogP3.45
Rot. Bonds1

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

1-(3-bromobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium (PubChem CID 155646393) has the molecular formula C10H5BrF3IrN2- and a molecular weight of 482.28 g/mol. Its IUPAC name is 1-(3-bromobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium.

Molecular Properties

Compound Name1-(3-bromobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium
PubChem CID155646393
Molecular FormulaC10H5BrF3IrN2-
Molecular Weight482.28 g/mol
Exact Mass481.92
IUPAC Name1-(3-bromobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium
SMILESFC(F)(F)c1ccn(-c2[c-]ccc(Br)c2)n1.[Ir]
InChIInChI=1S/C10H5BrF3N2.Ir/c11-7-2-1-3-8(6-7)16-5-4-9(15-16)10(12,13)14;/h1-2,4-6H;/q-1;
InChIKeyCCVOCRMGFHWQOG-UHFFFAOYSA-N
XLogP3.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.28
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-1-(trifluoromethyl)-1H-pyrazole
CID 165766772
3-(Difluoromethyl)-1-methyl-1H-pyrazole
CID 54241061
3-(bromodifluoromethyl)-1-methyl-1H-pyrazole
CID 125454101
3-(bromomethyl)-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 132351117
1-(difluoromethyl)-3-methyl-1H-pyrazole
CID 5135684
5-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 20691955
Iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 21044134
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole
CID 25247454
1-Ethyl-3-(trifluoromethyl)-1H-pyrazole
CID 50896565
3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 55278619
1-(2-bromoethyl)-3-(trifluoromethyl)-1H-pyrazole
CID 61631237
1-(3-Bromopropyl)-3-(trifluoromethyl)pyrazole
CID 61631972

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium?
The IUPAC name of 1-(3-bromobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium (CID 155646393) is 1-(3-bromobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium.
What is the SMILES notation for 1-(3-bromobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium?
The canonical SMILES for 1-(3-bromobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium is FC(F)(F)c1ccn(-c2[c-]ccc(Br)c2)n1.[Ir].
What is the InChIKey of 1-(3-bromobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium?
The InChIKey is CCVOCRMGFHWQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3N2.Ir/c11-7-2-1-3-8(6-7)16-5-4-9(15-16)10(12,13)14;/h1-2,4-6H;/q-1;.
What are the key properties of 1-(3-bromobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium?
1-(3-bromobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium has a molecular weight of 482.28 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;iridium is sourced from PubChem (CID 155646393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).