silver;bis(1-[(3-iodophenyl)-pyrazol-1-ylmethyl]pyrazole);trifluoromethanesulfonate

C27H22AgF3I2N8O3S — CID 139142403

IUPACsilver;bis(1-[(3-iodophenyl)-pyrazol-1-ylmethyl]pyrazole);trifluoromethanesulfonate
SMILESIc1cccc(C(n2cccn2)n2cccn2)c1.Ic1cccc(C(n2cccn2)n2cccn2)c1.O=S(=O)([O-])C(F)(F)F.[Ag+]
InChIInChI=1S/2C13H11IN4.CHF3O3S.Ag/c2*14-12-5-1-4-11(10-12)13(17-8-2-6-15-17)18-9-3-7-16-18;2-1(3,4)8(5,6)7;/h2*1-10,13H;(H,5,6,7);/q;;;+1/p-1
InChIKeyPQIMHPREZOEMGD-UHFFFAOYSA-M
MW957.26 g/mol
LogP5.61
Rot. Bonds6

About silver;bis(1-[(3-iodophenyl)-pyrazol-1-ylmethyl]pyrazole);trifluoromethanesulfonate

silver;bis(1-[(3-iodophenyl)-pyrazol-1-ylmethyl]pyrazole);trifluoromethanesulfonate (PubChem CID 139142403) has the molecular formula C27H22AgF3I2N8O3S and a molecular weight of 957.26 g/mol. Its IUPAC name is silver;bis(1-[(3-iodophenyl)-pyrazol-1-ylmethyl]pyrazole);trifluoromethanesulfonate.

Molecular Properties

Compound Namesilver;bis(1-[(3-iodophenyl)-pyrazol-1-ylmethyl]pyrazole);trifluoromethanesulfonate
PubChem CID139142403
Molecular FormulaC27H22AgF3I2N8O3S
Molecular Weight957.26 g/mol
Exact Mass955.86
IUPAC Namesilver;bis(1-[(3-iodophenyl)-pyrazol-1-ylmethyl]pyrazole);trifluoromethanesulfonate
SMILESIc1cccc(C(n2cccn2)n2cccn2)c1.Ic1cccc(C(n2cccn2)n2cccn2)c1.O=S(=O)([O-])C(F)(F)F.[Ag+]
InChIInChI=1S/2C13H11IN4.CHF3O3S.Ag/c2*14-12-5-1-4-11(10-12)13(17-8-2-6-15-17)18-9-3-7-16-18;2-1(3,4)8(5,6)7;/h2*1-10,13H;(H,5,6,7);/q;;;+1/p-1
InChIKeyPQIMHPREZOEMGD-UHFFFAOYSA-M
XLogP5.61
TPSA128.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.26
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Disilver;bis(1-[[2-[2-[di(pyrazol-1-yl)methyl]phenyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(trifluoromethanesulfonate)
CID 139146586
Disilver;bis([4-[di(pyrazol-1-yl)methyl]phenyl]-bis(4-methylphenyl)phosphanium);propan-2-one;bis(trifluoromethanesulfonate)
CID 168338221
Disilver;bis(acetonitrile);bis([3-[di(pyrazol-1-yl)methyl]phenyl]-bis(4-methylphenyl)phosphanium);bis(trifluoromethanesulfonate)
CID 168338222

Frequently Asked Questions

What is the IUPAC name of silver;bis(1-[(3-iodophenyl)-pyrazol-1-ylmethyl]pyrazole);trifluoromethanesulfonate?
The IUPAC name of silver;bis(1-[(3-iodophenyl)-pyrazol-1-ylmethyl]pyrazole);trifluoromethanesulfonate (CID 139142403) is silver;bis(1-[(3-iodophenyl)-pyrazol-1-ylmethyl]pyrazole);trifluoromethanesulfonate.
What is the SMILES notation for silver;bis(1-[(3-iodophenyl)-pyrazol-1-ylmethyl]pyrazole);trifluoromethanesulfonate?
The canonical SMILES for silver;bis(1-[(3-iodophenyl)-pyrazol-1-ylmethyl]pyrazole);trifluoromethanesulfonate is Ic1cccc(C(n2cccn2)n2cccn2)c1.Ic1cccc(C(n2cccn2)n2cccn2)c1.O=S(=O)([O-])C(F)(F)F.[Ag+].
What is the InChIKey of silver;bis(1-[(3-iodophenyl)-pyrazol-1-ylmethyl]pyrazole);trifluoromethanesulfonate?
The InChIKey is PQIMHPREZOEMGD-UHFFFAOYSA-M. The full InChI is InChI=1S/2C13H11IN4.CHF3O3S.Ag/c2*14-12-5-1-4-11(10-12)13(17-8-2-6-15-17)18-9-3-7-16-18;2-1(3,4)8(5,6)7;/h2*1-10,13H;(H,5,6,7);/q;;;+1/p-1.
What are the key properties of silver;bis(1-[(3-iodophenyl)-pyrazol-1-ylmethyl]pyrazole);trifluoromethanesulfonate?
silver;bis(1-[(3-iodophenyl)-pyrazol-1-ylmethyl]pyrazole);trifluoromethanesulfonate has a molecular weight of 957.26 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for silver;bis(1-[(3-iodophenyl)-pyrazol-1-ylmethyl]pyrazole);trifluoromethanesulfonate is sourced from PubChem (CID 139142403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).