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

C11H5F3IrN3- — CID 155646377

IUPACiridium;1-(3-isocyanobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole
SMILES[C-]#[N+]c1cc[c-]c(-n2ccc(C(F)(F)F)n2)c1.[Ir]
InChIInChI=1S/C11H5F3N3.Ir/c1-15-8-3-2-4-9(7-8)17-6-5-10(16-17)11(12,13)14;/h2-3,5-7H;/q-1;
InChIKeyRBAMQSIAKAAACP-UHFFFAOYSA-N
MW428.39 g/mol
LogP3.24
Rot. Bonds1

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

iridium;1-(3-isocyanobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 155646377) has the molecular formula C11H5F3IrN3- and a molecular weight of 428.39 g/mol. Its IUPAC name is iridium;1-(3-isocyanobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Nameiridium;1-(3-isocyanobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole
PubChem CID155646377
Molecular FormulaC11H5F3IrN3-
Molecular Weight428.39 g/mol
Exact Mass429.01
IUPAC Nameiridium;1-(3-isocyanobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole
SMILES[C-]#[N+]c1cc[c-]c(-n2ccc(C(F)(F)F)n2)c1.[Ir]
InChIInChI=1S/C11H5F3N3.Ir/c1-15-8-3-2-4-9(7-8)17-6-5-10(16-17)11(12,13)14;/h2-3,5-7H;/q-1;
InChIKeyRBAMQSIAKAAACP-UHFFFAOYSA-N
XLogP3.24
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 53.24
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

1-Methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15420922
1-(prop-2-yn-1-yl)-3-(trifluoromethyl)-1H-pyrazole
CID 2780402
3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]butanenitrile
CID 19616525
1-Methyl-3-(trifluoromethyl)-1H-pyrazole
CID 2780404
3-(Difluoromethyl)-1-methyl-1H-pyrazole
CID 54241061
1-Cyclopentyl-3-(trifluoromethyl)pyrazole
CID 66016918
1-cyclopentyl-5-(trifluoromethyl)-1H-pyrazole
CID 155943580
1-butyl-3-methyl-1H-pyrazole
CID 23006149
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

Frequently Asked Questions

What is the IUPAC name of iridium;1-(3-isocyanobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of iridium;1-(3-isocyanobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole (CID 155646377) is iridium;1-(3-isocyanobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for iridium;1-(3-isocyanobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for iridium;1-(3-isocyanobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole is [C-]#[N+]c1cc[c-]c(-n2ccc(C(F)(F)F)n2)c1.[Ir].
What is the InChIKey of iridium;1-(3-isocyanobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is RBAMQSIAKAAACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N3.Ir/c1-15-8-3-2-4-9(7-8)17-6-5-10(16-17)11(12,13)14;/h2-3,5-7H;/q-1;.
What are the key properties of iridium;1-(3-isocyanobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole?
iridium;1-(3-isocyanobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 428.39 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-(3-isocyanobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 155646377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).