1-[bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-methyl-3-(trifluoromethyl)pyrazole

C16H13F9N6 — CID 139919707

IUPAC1-[bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-methyl-3-(trifluoromethyl)pyrazole
SMILESCc1cc(C(F)(F)F)nn1C(n1nc(C(F)(F)F)cc1C)n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C16H13F9N6/c1-7-4-10(14(17,18)19)26-29(7)13(30-8(2)5-11(27-30)15(20,21)22)31-9(3)6-12(28-31)16(23,24)25/h4-6,13H,1-3H3
InChIKeyVBGRZNCTBQHOEO-UHFFFAOYSA-N
MW460.30 g/mol
LogP4.81
Rot. Bonds3

About 1-[bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-methyl-3-(trifluoromethyl)pyrazole

1-[bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 139919707) has the molecular formula C16H13F9N6 and a molecular weight of 460.30 g/mol. Its IUPAC name is 1-[bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-methyl-3-(trifluoromethyl)pyrazole
PubChem CID139919707
Molecular FormulaC16H13F9N6
Molecular Weight460.30 g/mol
Exact Mass460.11
IUPAC Name1-[bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-methyl-3-(trifluoromethyl)pyrazole
SMILESCc1cc(C(F)(F)F)nn1C(n1nc(C(F)(F)F)cc1C)n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C16H13F9N6/c1-7-4-10(14(17,18)19)26-29(7)13(30-8(2)5-11(27-30)15(20,21)22)31-9(3)6-12(28-31)16(23,24)25/h4-6,13H,1-3H3
InChIKeyVBGRZNCTBQHOEO-UHFFFAOYSA-N
XLogP4.81
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-methyl-3-(trifluoromethyl)pyrazole (CID 139919707) is 1-[bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-methyl-3-(trifluoromethyl)pyrazole is Cc1cc(C(F)(F)F)nn1C(n1nc(C(F)(F)F)cc1C)n1nc(C(F)(F)F)cc1C.
What is the InChIKey of 1-[bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is VBGRZNCTBQHOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F9N6/c1-7-4-10(14(17,18)19)26-29(7)13(30-8(2)5-11(27-30)15(20,21)22)31-9(3)6-12(28-31)16(23,24)25/h4-6,13H,1-3H3.
What are the key properties of 1-[bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-methyl-3-(trifluoromethyl)pyrazole?
1-[bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 460.30 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 139919707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).