bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);2,4,6-trimethylpyridine

C18H15BCuF12N5 — CID 139130952

IUPACbis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);2,4,6-trimethylpyridine
SMILESCc1cc(C)nc(C)c1.FC(F)(F)c1cc(C(F)(F)F)n([BH2-]n2nc(C(F)(F)F)cc2C(F)(F)F)n1.[Cu+]
InChIInChI=1S/C10H4BF12N4.C8H11N.Cu/c12-7(13,14)3-1-5(9(18,19)20)26(24-3)11-27-6(10(21,22)23)2-4(25-27)8(15,16)17;1-6-4-7(2)9-8(3)5-6;/h1-2H,11H2;4-5H,1-3H3;/q-1;;+1
InChIKeyFHIWHHSDJSRPOB-UHFFFAOYSA-N
MW603.69 g/mol
LogP5.55
Rot. Bonds2

About bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);2,4,6-trimethylpyridine

bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);2,4,6-trimethylpyridine (PubChem CID 139130952) has the molecular formula C18H15BCuF12N5 and a molecular weight of 603.69 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);2,4,6-trimethylpyridine.

Molecular Properties

Compound Namebis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);2,4,6-trimethylpyridine
PubChem CID139130952
Molecular FormulaC18H15BCuF12N5
Molecular Weight603.69 g/mol
Exact Mass603.05
IUPAC Namebis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);2,4,6-trimethylpyridine
SMILESCc1cc(C)nc(C)c1.FC(F)(F)c1cc(C(F)(F)F)n([BH2-]n2nc(C(F)(F)F)cc2C(F)(F)F)n1.[Cu+]
InChIInChI=1S/C10H4BF12N4.C8H11N.Cu/c12-7(13,14)3-1-5(9(18,19)20)26(24-3)11-27-6(10(21,22)23)2-4(25-27)8(15,16)17;1-6-4-7(2)9-8(3)5-6;/h1-2H,11H2;4-5H,1-3H3;/q-1;;+1
InChIKeyFHIWHHSDJSRPOB-UHFFFAOYSA-N
XLogP5.55
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

{[3,5-(CF3)2Pz]Ag(collidine)}2
CID 139130951
[H2B(3,5-(CF3)2Pz)2]Ag(2,4,6-collidine)
CID 139130953
4-(3-Ethylheptyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 140780463
N,N-dimethyl-4-pentyl-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-3-amine
CID 140780488
3,7-Dimethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 142222943
platinum(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[6-[[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]methyl]-2-pyridinyl]but-1-enyl]azanide
CID 142973453
4,7-Dimethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine;ethane
CID 145498083
7-Ethyl-4-propyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 145498092
7-Ethyl-4-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 145498095
ZINC 2-[2,5-dimethyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]hexan-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 72439690
4,7-Dimethyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 145498084
3-Ethyl-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 160573264

Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);2,4,6-trimethylpyridine?
The IUPAC name of bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);2,4,6-trimethylpyridine (CID 139130952) is bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);2,4,6-trimethylpyridine.
What is the SMILES notation for bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);2,4,6-trimethylpyridine?
The canonical SMILES for bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);2,4,6-trimethylpyridine is Cc1cc(C)nc(C)c1.FC(F)(F)c1cc(C(F)(F)F)n([BH2-]n2nc(C(F)(F)F)cc2C(F)(F)F)n1.[Cu+].
What is the InChIKey of bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);2,4,6-trimethylpyridine?
The InChIKey is FHIWHHSDJSRPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BF12N4.C8H11N.Cu/c12-7(13,14)3-1-5(9(18,19)20)26(24-3)11-27-6(10(21,22)23)2-4(25-27)8(15,16)17;1-6-4-7(2)9-8(3)5-6;/h1-2H,11H2;4-5H,1-3H3;/q-1;;+1.
What are the key properties of bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);2,4,6-trimethylpyridine?
bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);2,4,6-trimethylpyridine has a molecular weight of 603.69 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);2,4,6-trimethylpyridine is sourced from PubChem (CID 139130952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).