5-tert-butyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole

C16H19F3N2O — CID 58157473

IUPAC5-tert-butyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole
SMILESCn1nc(-c2ccc(OCC(F)(F)F)cc2)cc1C(C)(C)C
InChIInChI=1S/C16H19F3N2O/c1-15(2,3)14-9-13(20-21(14)4)11-5-7-12(8-6-11)22-10-16(17,18)19/h5-9H,10H2,1-4H3
InChIKeyAKKMXRNWJNYWGU-UHFFFAOYSA-N
MW312.34 g/mol
LogP4.33
Rot. Bonds3

About 5-tert-butyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole

5-tert-butyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole (PubChem CID 58157473) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole
PubChem CID58157473
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name5-tert-butyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole
SMILESCn1nc(-c2ccc(OCC(F)(F)F)cc2)cc1C(C)(C)C
InChIInChI=1S/C16H19F3N2O/c1-15(2,3)14-9-13(20-21(14)4)11-5-7-12(8-6-11)22-10-16(17,18)19/h5-9H,10H2,1-4H3
InChIKeyAKKMXRNWJNYWGU-UHFFFAOYSA-N
XLogP4.33
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole?
The IUPAC name of 5-tert-butyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole (CID 58157473) is 5-tert-butyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole.
What is the SMILES notation for 5-tert-butyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole?
The canonical SMILES for 5-tert-butyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole is Cn1nc(-c2ccc(OCC(F)(F)F)cc2)cc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole?
The InChIKey is AKKMXRNWJNYWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-15(2,3)14-9-13(20-21(14)4)11-5-7-12(8-6-11)22-10-16(17,18)19/h5-9H,10H2,1-4H3.
What are the key properties of 5-tert-butyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole?
5-tert-butyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole has a molecular weight of 312.34 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole is sourced from PubChem (CID 58157473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).