1-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]-3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazole

C13H7F13N4 — CID 90719298

IUPAC1-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]-3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESCn1cc(C(F)(F)F)c(Cn2nc(C(F)(F)C(F)(F)F)cc2C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C13H7F13N4/c1-29-3-5(11(18,19)20)6(27-29)4-30-8(10(16,17)13(24,25)26)2-7(28-30)9(14,15)12(21,22)23/h2-3H,4H2,1H3
InChIKeyZDAQYUKRQIYYDG-UHFFFAOYSA-N
MW466.20 g/mol
LogP4.99
Rot. Bonds4

About 1-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]-3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazole

1-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]-3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazole (PubChem CID 90719298) has the molecular formula C13H7F13N4 and a molecular weight of 466.20 g/mol. Its IUPAC name is 1-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]-3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazole.

Molecular Properties

Compound Name1-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]-3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazole
PubChem CID90719298
Molecular FormulaC13H7F13N4
Molecular Weight466.20 g/mol
Exact Mass466.05
IUPAC Name1-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]-3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazole
SMILESCn1cc(C(F)(F)F)c(Cn2nc(C(F)(F)C(F)(F)F)cc2C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C13H7F13N4/c1-29-3-5(11(18,19)20)6(27-29)4-30-8(10(16,17)13(24,25)26)2-7(28-30)9(14,15)12(21,22)23/h2-3H,4H2,1H3
InChIKeyZDAQYUKRQIYYDG-UHFFFAOYSA-N
XLogP4.99
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.20
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]-3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazole?
The IUPAC name of 1-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]-3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazole (CID 90719298) is 1-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]-3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazole.
What is the SMILES notation for 1-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]-3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazole?
The canonical SMILES for 1-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]-3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazole is Cn1cc(C(F)(F)F)c(Cn2nc(C(F)(F)C(F)(F)F)cc2C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 1-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]-3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazole?
The InChIKey is ZDAQYUKRQIYYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F13N4/c1-29-3-5(11(18,19)20)6(27-29)4-30-8(10(16,17)13(24,25)26)2-7(28-30)9(14,15)12(21,22)23/h2-3H,4H2,1H3.
What are the key properties of 1-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]-3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazole?
1-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]-3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazole has a molecular weight of 466.20 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]-3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazole is sourced from PubChem (CID 90719298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).