3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C22H19F4IrN5O-2 — CID 58898693

IUPAC3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCCOc1cc(F)c[c-]c1-c1ccn(CC)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
InChIInChI=1S/C13H14FN2O.C9H5F3N3.Ir/c1-3-16-8-7-12(15-16)11-6-5-10(14)9-13(11)17-4-2;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h5,7-9H,3-4H2,1-2H3;1-5H;/q2*-1;
InChIKeyWJYXZEQDBBTBHV-UHFFFAOYSA-N
MW637.64 g/mol
LogP5.03
Rot. Bonds5

About 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 58898693) has the molecular formula C22H19F4IrN5O-2 and a molecular weight of 637.64 g/mol. Its IUPAC name is 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Name3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID58898693
Molecular FormulaC22H19F4IrN5O-2
Molecular Weight637.64 g/mol
Exact Mass638.12
IUPAC Name3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCCOc1cc(F)c[c-]c1-c1ccn(CC)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
InChIInChI=1S/C13H14FN2O.C9H5F3N3.Ir/c1-3-16-8-7-12(15-16)11-6-5-10(14)9-13(11)17-4-2;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h5,7-9H,3-4H2,1-2H3;1-5H;/q2*-1;
InChIKeyWJYXZEQDBBTBHV-UHFFFAOYSA-N
XLogP5.03
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.64
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Platinum(2+);pyrazol-1-ide;2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 139131682
3,5-Bis(trifluoromethyl)pyrazol-1-ide;platinum(2+);2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 139131685
Bis(2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrazol-1-id-3-yl]pyridine);platinum(2+)
CID 139138252
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807353
1-(2,4-Difluorobenzene-6-id-1-yl)pyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57525990
1-(2,4-Difluorobenzene-6-id-1-yl)pyrazole;iridium;4-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57525991
Iridium;1-phenylpyrazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57525998
Iridium;1-(3-methylbenzene-6-id-1-yl)pyrazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57526001
iridium;bis(1-(3-methoxybenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738209
bis(1-(2,4-dimethoxybenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738451
bis(1-(2,4-dimethoxybenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738493
Iridium;2-methanidyl-1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazol-2-ium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58567824

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 58898693) is 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].
What is the InChIKey of 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is WJYXZEQDBBTBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN2O.C9H5F3N3.Ir/c1-3-16-8-7-12(15-16)11-6-5-10(14)9-13(11)17-4-2;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h5,7-9H,3-4H2,1-2H3;1-5H;/q2*-1;.
What are the key properties of 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 637.64 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 58898693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).