2-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol

C12H12F6N4O — CID 110006291

IUPAC2-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol
SMILESCn1ncc(Cn2cc(CCO)c(C(F)(F)F)n2)c1C(F)(F)F
InChIInChI=1S/C12H12F6N4O/c1-21-10(12(16,17)18)8(4-19-21)6-22-5-7(2-3-23)9(20-22)11(13,14)15/h4-5,23H,2-3,6H2,1H3
InChIKeyKVDZEGHYJZKCIQ-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.24
Rot. Bonds4

About 2-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol

2-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol (PubChem CID 110006291) has the molecular formula C12H12F6N4O and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol
PubChem CID110006291
Molecular FormulaC12H12F6N4O
Molecular Weight342.24 g/mol
Exact Mass342.09
IUPAC Name2-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol
SMILESCn1ncc(Cn2cc(CCO)c(C(F)(F)F)n2)c1C(F)(F)F
InChIInChI=1S/C12H12F6N4O/c1-21-10(12(16,17)18)8(4-19-21)6-22-5-7(2-3-23)9(20-22)11(13,14)15/h4-5,23H,2-3,6H2,1H3
InChIKeyKVDZEGHYJZKCIQ-UHFFFAOYSA-N
XLogP2.24
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
The IUPAC name of 2-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol (CID 110006291) is 2-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol is Cn1ncc(Cn2cc(CCO)c(C(F)(F)F)n2)c1C(F)(F)F.
What is the InChIKey of 2-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
The InChIKey is KVDZEGHYJZKCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6N4O/c1-21-10(12(16,17)18)8(4-19-21)6-22-5-7(2-3-23)9(20-22)11(13,14)15/h4-5,23H,2-3,6H2,1H3.
What are the key properties of 2-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol?
2-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol has a molecular weight of 342.24 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanol is sourced from PubChem (CID 110006291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).