iridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole

C11H8F3IrN2- — CID 59757592

IUPACiridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole
SMILESFC(F)(F)c1c[c-]c(Cn2cccn2)cc1.[Ir]
InChIInChI=1S/C11H8F3N2.Ir/c12-11(13,14)10-4-2-9(3-5-10)8-16-7-1-6-15-16;/h1-2,4-7H,8H2;/q-1;
InChIKeyFELNECMLSVPHLJ-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.75
Rot. Bonds2

About iridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole

iridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole (PubChem CID 59757592) has the molecular formula C11H8F3IrN2- and a molecular weight of 417.41 g/mol. Its IUPAC name is iridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole.

Molecular Properties

Compound Nameiridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole
PubChem CID59757592
Molecular FormulaC11H8F3IrN2-
Molecular Weight417.41 g/mol
Exact Mass418.03
IUPAC Nameiridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole
SMILESFC(F)(F)c1c[c-]c(Cn2cccn2)cc1.[Ir]
InChIInChI=1S/C11H8F3N2.Ir/c12-11(13,14)10-4-2-9(3-5-10)8-16-7-1-6-15-16;/h1-2,4-7H,8H2;/q-1;
InChIKeyFELNECMLSVPHLJ-UHFFFAOYSA-N
XLogP2.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.75
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-[(Z)-[6-(difluoromethylidene)cyclohexa-2,4-dien-1-ylidene]methyl]pyrazole
CID 134963629
1-(4,4-Difluoro-3-methylbut-3-enyl)pyrazole
CID 155933446
1-[1,1,1,4,4,5,5,5-Octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyrazole
CID 15321651
Iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 21044134
Platinum;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 21044135
1-[[5-Fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium
CID 59757587
1-[(4-Fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazole
CID 117681936
1-[(3E)-5-fluorohexa-3,5-dien-3-yl]pyrazole
CID 154965197
1-(4-Fluorocyclohexa-1,3-dien-1-yl)pyrazole
CID 163944401
1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole
CID 171090123
1-[(6,6-Difluorocyclohexa-2,4-dien-1-yl)methyl]-5-fluoropyrazole
CID 174695575
1-[(1E,3E)-3-ethylhexa-1,3-dienyl]pyrazole
CID 135063395

Frequently Asked Questions

What is the IUPAC name of iridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole?
The IUPAC name of iridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole (CID 59757592) is iridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole.
What is the SMILES notation for iridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole?
The canonical SMILES for iridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole is FC(F)(F)c1c[c-]c(Cn2cccn2)cc1.[Ir].
What is the InChIKey of iridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole?
The InChIKey is FELNECMLSVPHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N2.Ir/c12-11(13,14)10-4-2-9(3-5-10)8-16-7-1-6-15-16;/h1-2,4-7H,8H2;/q-1;.
What are the key properties of iridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole?
iridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole has a molecular weight of 417.41 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole is sourced from PubChem (CID 59757592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).