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

C13H7Cl2F9MnN6 — CID 22496871

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/C13H7F9N6.2ClH.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;;;/h1-6,10H;2*1H;/q;;;+2/p-2
InChIKeyPVAPYVJKVYUITE-UHFFFAOYSA-L
MW544.07 g/mol
LogP5.26
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 22496871) has the molecular formula C13H7Cl2F9MnN6 and a molecular weight of 544.07 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 CID22496871
Molecular FormulaC13H7Cl2F9MnN6
Molecular Weight544.07 g/mol
Exact Mass542.93
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/C13H7F9N6.2ClH.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;;;/h1-6,10H;2*1H;/q;;;+2/p-2
InChIKeyPVAPYVJKVYUITE-UHFFFAOYSA-L
XLogP5.26
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.07
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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 22496871) 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 PVAPYVJKVYUITE-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H7F9N6.2ClH.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;;;/h1-6,10H;2*1H;/q;;;+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 544.07 g/mol, XLogP of 5.26, 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 22496871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).