1-[bis[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(trifluoromethyl)pyrazole;dichloromanganese

C13H6Cl2F9MnN6- — CID 87432214

IUPAC1-[bis[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(trifluoromethyl)pyrazole;dichloromanganese
SMILESCl[Mn]Cl.FC(F)(F)c1ccn([C-](n2ccc(C(F)(F)F)n2)n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C13H6F9N6.2ClH.Mn/c14-11(15,16)7-1-4-26(23-7)10(27-5-2-8(24-27)12(17,18)19)28-6-3-9(25-28)13(20,21)22;;;/h1-6H;2*1H;/q-1;;;+2/p-2
InChIKeyRUYDFOMBZCTBTD-UHFFFAOYSA-L
MW543.06 g/mol
LogP5.10
Rot. Bonds3

About 1-[bis[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(trifluoromethyl)pyrazole;dichloromanganese

1-[bis[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(trifluoromethyl)pyrazole;dichloromanganese (PubChem CID 87432214) has the molecular formula C13H6Cl2F9MnN6- and a molecular weight of 543.06 g/mol. Its IUPAC name is 1-[bis[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(trifluoromethyl)pyrazole;dichloromanganese.

Molecular Properties

Compound Name1-[bis[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(trifluoromethyl)pyrazole;dichloromanganese
PubChem CID87432214
Molecular FormulaC13H6Cl2F9MnN6-
Molecular Weight543.06 g/mol
Exact Mass541.93
IUPAC Name1-[bis[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(trifluoromethyl)pyrazole;dichloromanganese
SMILESCl[Mn]Cl.FC(F)(F)c1ccn([C-](n2ccc(C(F)(F)F)n2)n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C13H6F9N6.2ClH.Mn/c14-11(15,16)7-1-4-26(23-7)10(27-5-2-8(24-27)12(17,18)19)28-6-3-9(25-28)13(20,21)22;;;/h1-6H;2*1H;/q-1;;;+2/p-2
InChIKeyRUYDFOMBZCTBTD-UHFFFAOYSA-L
XLogP5.10
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.06
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(trifluoromethyl)pyrazole;dichloromanganese?
The IUPAC name of 1-[bis[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(trifluoromethyl)pyrazole;dichloromanganese (CID 87432214) is 1-[bis[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(trifluoromethyl)pyrazole;dichloromanganese.
What is the SMILES notation for 1-[bis[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(trifluoromethyl)pyrazole;dichloromanganese?
The canonical SMILES for 1-[bis[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(trifluoromethyl)pyrazole;dichloromanganese is Cl[Mn]Cl.FC(F)(F)c1ccn([C-](n2ccc(C(F)(F)F)n2)n2ccc(C(F)(F)F)n2)n1.
What is the InChIKey of 1-[bis[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(trifluoromethyl)pyrazole;dichloromanganese?
The InChIKey is RUYDFOMBZCTBTD-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H6F9N6.2ClH.Mn/c14-11(15,16)7-1-4-26(23-7)10(27-5-2-8(24-27)12(17,18)19)28-6-3-9(25-28)13(20,21)22;;;/h1-6H;2*1H;/q-1;;;+2/p-2.
What are the key properties of 1-[bis[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(trifluoromethyl)pyrazole;dichloromanganese?
1-[bis[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(trifluoromethyl)pyrazole;dichloromanganese has a molecular weight of 543.06 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-(trifluoromethyl)pyrazole;dichloromanganese is sourced from PubChem (CID 87432214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).