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

C11H10F6N4 — CID 91390671

IUPAC5-methyl-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazole
SMILESCc1cc(C(F)(F)F)nn1Cc1cn[nH]c1CC(F)(F)F
InChIInChI=1S/C11H10F6N4/c1-6-2-9(11(15,16)17)20-21(6)5-7-4-18-19-8(7)3-10(12,13)14/h2,4H,3,5H2,1H3,(H,18,19)
InChIKeyIEBQKWNWUOAJED-UHFFFAOYSA-N
MW312.22 g/mol
LogP3.09
Rot. Bonds3

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

5-methyl-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 91390671) has the molecular formula C11H10F6N4 and a molecular weight of 312.22 g/mol. Its IUPAC name is 5-methyl-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-methyl-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID91390671
Molecular FormulaC11H10F6N4
Molecular Weight312.22 g/mol
Exact Mass312.08
IUPAC Name5-methyl-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazole
SMILESCc1cc(C(F)(F)F)nn1Cc1cn[nH]c1CC(F)(F)F
InChIInChI=1S/C11H10F6N4/c1-6-2-9(11(15,16)17)20-21(6)5-7-4-18-19-8(7)3-10(12,13)14/h2,4H,3,5H2,1H3,(H,18,19)
InChIKeyIEBQKWNWUOAJED-UHFFFAOYSA-N
XLogP3.09
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-methyl-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazole (CID 91390671) is 5-methyl-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-methyl-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-methyl-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazole is Cc1cc(C(F)(F)F)nn1Cc1cn[nH]c1CC(F)(F)F.
What is the InChIKey of 5-methyl-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is IEBQKWNWUOAJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6N4/c1-6-2-9(11(15,16)17)20-21(6)5-7-4-18-19-8(7)3-10(12,13)14/h2,4H,3,5H2,1H3,(H,18,19).
What are the key properties of 5-methyl-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazole?
5-methyl-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 312.22 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 91390671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).