1-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]-4,5-bis(trifluoromethyl)pyrazole;iridium

C14H8F9IrN2- — CID 58621571

IUPAC1-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]-4,5-bis(trifluoromethyl)pyrazole;iridium
SMILESCCc1[c-]c(-n2ncc(C(F)(F)F)c2C(F)(F)F)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C14H8F9N2.Ir/c1-2-7-3-8(12(15,16)17)5-9(4-7)25-11(14(21,22)23)10(6-24-25)13(18,19)20;/h3,5-6H,2H2,1H3;/q-1;
InChIKeyHYJLPRJEHSNWKB-UHFFFAOYSA-N
MW567.43 g/mol
LogP5.29
Rot. Bonds2

About 1-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]-4,5-bis(trifluoromethyl)pyrazole;iridium

1-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]-4,5-bis(trifluoromethyl)pyrazole;iridium (PubChem CID 58621571) has the molecular formula C14H8F9IrN2- and a molecular weight of 567.43 g/mol. Its IUPAC name is 1-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]-4,5-bis(trifluoromethyl)pyrazole;iridium.

Molecular Properties

Compound Name1-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]-4,5-bis(trifluoromethyl)pyrazole;iridium
PubChem CID58621571
Molecular FormulaC14H8F9IrN2-
Molecular Weight567.43 g/mol
Exact Mass568.02
IUPAC Name1-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]-4,5-bis(trifluoromethyl)pyrazole;iridium
SMILESCCc1[c-]c(-n2ncc(C(F)(F)F)c2C(F)(F)F)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C14H8F9N2.Ir/c1-2-7-3-8(12(15,16)17)5-9(4-7)25-11(14(21,22)23)10(6-24-25)13(18,19)20;/h3,5-6H,2H2,1H3;/q-1;
InChIKeyHYJLPRJEHSNWKB-UHFFFAOYSA-N
XLogP5.29
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.43
LogP ≤ 55.29
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

Iridium;1-(3-propylbenzene-2-id-1-yl)-4-(trifluoromethyl)pyrazole
CID 58621152
1-Hepta-2,4-dien-2-yl-4-methyl-5-(trifluoromethyl)pyrazole
CID 90953930
4-Ethyl-1-hepta-1,3,5-trien-2-yl-5-(trifluoromethyl)pyrazole
CID 123884907
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole
CID 142366119
4-ethyl-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-(trifluoromethyl)pyrazole
CID 143575374
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-5-(trifluoromethyl)pyrazole
CID 143930378
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole
CID 142366120
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-5-(trifluoromethyl)pyrazole
CID 143930379
3,4-Dimethyl-1-phenylpyrazole;iridium
CID 57729419
5-Ethyl-4-methyl-1-phenylpyrazole;iridium
CID 57729438
4,5-Dimethyl-1-phenylpyrazole;platinum
CID 57729454
4,5-Dimethyl-1-(3-methylbenzene-6-id-1-yl)pyrazole;platinum
CID 57729470

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]-4,5-bis(trifluoromethyl)pyrazole;iridium?
The IUPAC name of 1-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]-4,5-bis(trifluoromethyl)pyrazole;iridium (CID 58621571) is 1-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]-4,5-bis(trifluoromethyl)pyrazole;iridium.
What is the SMILES notation for 1-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]-4,5-bis(trifluoromethyl)pyrazole;iridium?
The canonical SMILES for 1-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]-4,5-bis(trifluoromethyl)pyrazole;iridium is CCc1[c-]c(-n2ncc(C(F)(F)F)c2C(F)(F)F)cc(C(F)(F)F)c1.[Ir].
What is the InChIKey of 1-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]-4,5-bis(trifluoromethyl)pyrazole;iridium?
The InChIKey is HYJLPRJEHSNWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F9N2.Ir/c1-2-7-3-8(12(15,16)17)5-9(4-7)25-11(14(21,22)23)10(6-24-25)13(18,19)20;/h3,5-6H,2H2,1H3;/q-1;.
What are the key properties of 1-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]-4,5-bis(trifluoromethyl)pyrazole;iridium?
1-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]-4,5-bis(trifluoromethyl)pyrazole;iridium has a molecular weight of 567.43 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-5-(trifluoromethyl)benzene-2-id-1-yl]-4,5-bis(trifluoromethyl)pyrazole;iridium is sourced from PubChem (CID 58621571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).