2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium;pyridine-2-carboxylic acid

C16H9F6IrN4O2- — CID 23568218

IUPAC2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium;pyridine-2-carboxylic acid
SMILESFC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C10H4F6N3.C6H5NO2.Ir/c11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;8-6(9)5-3-1-2-4-7-5;/h1-4H;1-4H,(H,8,9);/q-1;;
InChIKeyNGVDSOLJWUBBPN-UHFFFAOYSA-N
MW595.48 g/mol
LogP3.92
Rot. Bonds2

About 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium;pyridine-2-carboxylic acid

2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium;pyridine-2-carboxylic acid (PubChem CID 23568218) has the molecular formula C16H9F6IrN4O2- and a molecular weight of 595.48 g/mol. Its IUPAC name is 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium;pyridine-2-carboxylic acid
PubChem CID23568218
Molecular FormulaC16H9F6IrN4O2-
Molecular Weight595.48 g/mol
Exact Mass596.03
IUPAC Name2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium;pyridine-2-carboxylic acid
SMILESFC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C10H4F6N3.C6H5NO2.Ir/c11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;8-6(9)5-3-1-2-4-7-5;/h1-4H;1-4H,(H,8,9);/q-1;;
InChIKeyNGVDSOLJWUBBPN-UHFFFAOYSA-N
XLogP3.92
TPSA90.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium;pyridine-2-carboxylic acid (CID 23568218) is 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium;pyridine-2-carboxylic acid is FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium;pyridine-2-carboxylic acid?
The InChIKey is NGVDSOLJWUBBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F6N3.C6H5NO2.Ir/c11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;8-6(9)5-3-1-2-4-7-5;/h1-4H;1-4H,(H,8,9);/q-1;;.
What are the key properties of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium;pyridine-2-carboxylic acid?
2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium;pyridine-2-carboxylic acid has a molecular weight of 595.48 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 23568218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).