1-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole

C12H11F3N2O — CID 86684857

IUPAC1-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole
SMILESCn1nccc1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2O/c1-17-11(6-7-16-17)9-2-4-10(5-3-9)18-8-12(13,14)15/h2-7H,8H2,1H3
InChIKeyBCTRWDLONYUGMG-UHFFFAOYSA-N
MW256.23 g/mol
LogP3.03
Rot. Bonds3

About 1-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole

1-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole (PubChem CID 86684857) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is 1-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole.

Molecular Properties

Compound Name1-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole
PubChem CID86684857
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name1-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole
SMILESCn1nccc1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2O/c1-17-11(6-7-16-17)9-2-4-10(5-3-9)18-8-12(13,14)15/h2-7H,8H2,1H3
InChIKeyBCTRWDLONYUGMG-UHFFFAOYSA-N
XLogP3.03
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole?
The IUPAC name of 1-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole (CID 86684857) is 1-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole.
What is the SMILES notation for 1-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole?
The canonical SMILES for 1-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole is Cn1nccc1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 1-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole?
The InChIKey is BCTRWDLONYUGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c1-17-11(6-7-16-17)9-2-4-10(5-3-9)18-8-12(13,14)15/h2-7H,8H2,1H3.
What are the key properties of 1-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole?
1-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole has a molecular weight of 256.23 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole is sourced from PubChem (CID 86684857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).