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

C14H12F3N3O2 — CID 1478632

IUPAC5-[(4-methoxyphenyl)methoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCOc1ccc(COc2c(C#N)c(C(F)(F)F)nn2C)cc1
InChIInChI=1S/C14H12F3N3O2/c1-20-13(11(7-18)12(19-20)14(15,16)17)22-8-9-3-5-10(21-2)6-4-9/h3-6H,8H2,1-2H3
InChIKeyKNYRTKXVLMCXIR-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.90
Rot. Bonds4

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

5-[(4-methoxyphenyl)methoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 1478632) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID1478632
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name5-[(4-methoxyphenyl)methoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCOc1ccc(COc2c(C#N)c(C(F)(F)F)nn2C)cc1
InChIInChI=1S/C14H12F3N3O2/c1-20-13(11(7-18)12(19-20)14(15,16)17)22-8-9-3-5-10(21-2)6-4-9/h3-6H,8H2,1-2H3
InChIKeyKNYRTKXVLMCXIR-UHFFFAOYSA-N
XLogP2.90
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-[(4-methoxyphenyl)methoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 1478632) is 5-[(4-methoxyphenyl)methoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-methoxyphenyl)methoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(4-methoxyphenyl)methoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is COc1ccc(COc2c(C#N)c(C(F)(F)F)nn2C)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is KNYRTKXVLMCXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c1-20-13(11(7-18)12(19-20)14(15,16)17)22-8-9-3-5-10(21-2)6-4-9/h3-6H,8H2,1-2H3.
What are the key properties of 5-[(4-methoxyphenyl)methoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-[(4-methoxyphenyl)methoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 311.26 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 1478632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).