5-(1-propan-2-ylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile

C14H12F3N3O — CID 116801286

IUPAC5-(1-propan-2-ylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile
SMILESCC(C)n1cc(Oc2ccc(C(F)(F)F)c(C#N)c2)cn1
InChIInChI=1S/C14H12F3N3O/c1-9(2)20-8-12(7-19-20)21-11-3-4-13(14(15,16)17)10(5-11)6-18/h3-5,7-9H,1-2H3
InChIKeyQXJHBOUNDYGXBW-UHFFFAOYSA-N
MW295.26 g/mol
LogP4.15
Rot. Bonds3

About 5-(1-propan-2-ylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile

5-(1-propan-2-ylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 116801286) has the molecular formula C14H12F3N3O and a molecular weight of 295.26 g/mol. Its IUPAC name is 5-(1-propan-2-ylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-(1-propan-2-ylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile
PubChem CID116801286
Molecular FormulaC14H12F3N3O
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name5-(1-propan-2-ylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile
SMILESCC(C)n1cc(Oc2ccc(C(F)(F)F)c(C#N)c2)cn1
InChIInChI=1S/C14H12F3N3O/c1-9(2)20-8-12(7-19-20)21-11-3-4-13(14(15,16)17)10(5-11)6-18/h3-5,7-9H,1-2H3
InChIKeyQXJHBOUNDYGXBW-UHFFFAOYSA-N
XLogP4.15
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-ethylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 116801192
5-but-3-yn-2-yloxy-2-(trifluoromethyl)benzonitrile
CID 106794916
5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile
CID 114891103
3-(1-propan-2-ylpyrazol-4-yl)oxy-5-(trifluoromethyl)aniline
CID 116800544
6-(1-propan-2-ylpyrazol-4-yl)oxypyridine-2-carbonitrile
CID 116801270
4-(1-propan-2-ylpyrazol-4-yl)oxyquinoline-3-carbonitrile
CID 116801257
4-(4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138559
2-amino-N-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxybenzenesulfonamide
CID 116800594
1-[3-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]propan-1-one
CID 114079106
N'-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide
CID 116801466
4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43320722
methyl 2-amino-5-(1-propan-2-ylpyrazol-4-yl)oxybenzoate
CID 116802590

Frequently Asked Questions

What is the IUPAC name of 5-(1-propan-2-ylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-(1-propan-2-ylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile (CID 116801286) is 5-(1-propan-2-ylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-(1-propan-2-ylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-(1-propan-2-ylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile is CC(C)n1cc(Oc2ccc(C(F)(F)F)c(C#N)c2)cn1.
What is the InChIKey of 5-(1-propan-2-ylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is QXJHBOUNDYGXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O/c1-9(2)20-8-12(7-19-20)21-11-3-4-13(14(15,16)17)10(5-11)6-18/h3-5,7-9H,1-2H3.
What are the key properties of 5-(1-propan-2-ylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile?
5-(1-propan-2-ylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 295.26 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-propan-2-ylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 116801286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).