1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole

C16H7F15N6 — CID 22496877

IUPAC1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESFC(F)(F)C(F)(F)c1ccn(C(n2ccc(C(F)(F)C(F)(F)F)n2)n2ccc(C(F)(F)C(F)(F)F)n2)n1
InChIInChI=1S/C16H7F15N6/c17-11(18,14(23,24)25)7-1-4-35(32-7)10(36-5-2-8(33-36)12(19,20)15(26,27)28)37-6-3-9(34-37)13(21,22)16(29,30)31/h1-6,10H
InChIKeyLACPBYDQOWCQQA-UHFFFAOYSA-N
MW568.24 g/mol
LogP5.79
Rot. Bonds6

About 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole

1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole (PubChem CID 22496877) has the molecular formula C16H7F15N6 and a molecular weight of 568.24 g/mol. Its IUPAC name is 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole.

Molecular Properties

Compound Name1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
PubChem CID22496877
Molecular FormulaC16H7F15N6
Molecular Weight568.24 g/mol
Exact Mass568.05
IUPAC Name1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESFC(F)(F)C(F)(F)c1ccn(C(n2ccc(C(F)(F)C(F)(F)F)n2)n2ccc(C(F)(F)C(F)(F)F)n2)n1
InChIInChI=1S/C16H7F15N6/c17-11(18,14(23,24)25)7-1-4-35(32-7)10(36-5-2-8(33-36)12(19,20)15(26,27)28)37-6-3-9(34-37)13(21,22)16(29,30)31/h1-6,10H
InChIKeyLACPBYDQOWCQQA-UHFFFAOYSA-N
XLogP5.79
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.24
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The IUPAC name of 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole (CID 22496877) is 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole.
What is the SMILES notation for 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The canonical SMILES for 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole is FC(F)(F)C(F)(F)c1ccn(C(n2ccc(C(F)(F)C(F)(F)F)n2)n2ccc(C(F)(F)C(F)(F)F)n2)n1.
What is the InChIKey of 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole?
The InChIKey is LACPBYDQOWCQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F15N6/c17-11(18,14(23,24)25)7-1-4-35(32-7)10(36-5-2-8(33-36)12(19,20)15(26,27)28)37-6-3-9(34-37)13(21,22)16(29,30)31/h1-6,10H.
What are the key properties of 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole?
1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole has a molecular weight of 568.24 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole is sourced from PubChem (CID 22496877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).