1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile

C12H8F3N3O — CID 171832453

IUPAC1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile
SMILESCn1ncc(Oc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C12H8F3N3O/c1-18-10(6-16)11(7-17-18)19-9-4-2-3-8(5-9)12(13,14)15/h2-5,7H,1H3
InChIKeyXSBSQBLIEGVQFF-UHFFFAOYSA-N
MW267.21 g/mol
LogP3.10
Rot. Bonds2

About 1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile

1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile (PubChem CID 171832453) has the molecular formula C12H8F3N3O and a molecular weight of 267.21 g/mol. Its IUPAC name is 1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile
PubChem CID171832453
Molecular FormulaC12H8F3N3O
Molecular Weight267.21 g/mol
Exact Mass267.06
IUPAC Name1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile
SMILESCn1ncc(Oc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C12H8F3N3O/c1-18-10(6-16)11(7-17-18)19-9-4-2-3-8(5-9)12(13,14)15/h2-5,7H,1H3
InChIKeyXSBSQBLIEGVQFF-UHFFFAOYSA-N
XLogP3.10
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(trifluoromethyl)phenoxy]pyridine-4-carbonitrile
CID 114287868
7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile
CID 19895084
5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 67776593
5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 86697024
N-ethyl-N-methyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide
CID 42833663
5-methyl-4-[3-(trifluoromethyl)phenoxy]pyridin-2-amine
CID 155344405
3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile
CID 80510221
[4-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanol
CID 81237603
N-ethyl-N-methyl-3-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide
CID 42833655
5-iodo-2-[3-(trifluoromethyl)phenoxy]pyrimidine
CID 13336606
5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 67775955
4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenoxy]phenol
CID 54042030

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile?
The IUPAC name of 1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile (CID 171832453) is 1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile.
What is the SMILES notation for 1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile?
The canonical SMILES for 1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile is Cn1ncc(Oc2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of 1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile?
The InChIKey is XSBSQBLIEGVQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O/c1-18-10(6-16)11(7-17-18)19-9-4-2-3-8(5-9)12(13,14)15/h2-5,7H,1H3.
What are the key properties of 1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile?
1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile has a molecular weight of 267.21 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile is sourced from PubChem (CID 171832453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).