CID 59656785

C10H5ClF3IrN3O — CID 59656785

IUPAC—
SMILESCl[Ir+2].FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[C-]=O
InChIInChI=1S/C9H5F3N3.CO.ClH.Ir/c10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2;;/h1-5H;;1H;/q2*-1;;+3/p-1
InChIKeyPXIOIVMTAMQWLT-UHFFFAOYSA-M
MW467.83 g/mol
LogP2.41
Rot. Bonds1

About CID 59656785

CID 59656785 (PubChem CID 59656785) has the molecular formula C10H5ClF3IrN3O and a molecular weight of 467.83 g/mol.

Molecular Properties

Compound NameCID 59656785
PubChem CID59656785
Molecular FormulaC10H5ClF3IrN3O
Molecular Weight467.83 g/mol
Exact Mass467.97
IUPAC Name—
SMILESCl[Ir+2].FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[C-]=O
InChIInChI=1S/C9H5F3N3.CO.ClH.Ir/c10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2;;/h1-5H;;1H;/q2*-1;;+3/p-1
InChIKeyPXIOIVMTAMQWLT-UHFFFAOYSA-M
XLogP2.41
TPSA56.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.83
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 53391873
Pyridine, 3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-
CID 11218127
3-Fluoropyrazolo[1,5-a]pyridine
CID 22281743
5-Pyrazol-1-yl-2-trifluoromethyl-pyridine
CID 117753263
7-Trifluoromethylpyrazolo[1,5-a]pyridine
CID 123269739
Fluoropyrazolo[1,5-a]-pyridine
CID 141150954
2-(1-methyl-1H-pyrazol-3-yl)pyridine
CID 12106403
7,7-Diphenyl-4-(trifluoromethyl)-5,6-diaza-8-azonia-7-boranuidatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene
CID 139181195
2,6-bis[(1H-pyrazol-1-yl)methyl]pyridine
CID 12975814
Pyrazolo[1,5-a]pyrrolo[2,1-c]pyrazine
CID 57370721
2-[1-(4-Fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine
CID 15498743
1-Octyl-3-(2-pyridinyl)-5-(trifluoromethyl)-1H-pyrazole
CID 85737361

Frequently Asked Questions

What is the IUPAC name of CID 59656785?
The IUPAC name of CID 59656785 (CID 59656785) is not available.
What is the SMILES notation for CID 59656785?
The canonical SMILES for CID 59656785 is Cl[Ir+2].FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[C-]=O.
What is the InChIKey of CID 59656785?
The InChIKey is PXIOIVMTAMQWLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H5F3N3.CO.ClH.Ir/c10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2;;/h1-5H;;1H;/q2*-1;;+3/p-1.
What are the key properties of CID 59656785?
CID 59656785 has a molecular weight of 467.83 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59656785 is sourced from PubChem (CID 59656785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).