3-(3-tert-butyl-2-methoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole

C16H19F3N2O — CID 129167944

IUPAC3-(3-tert-butyl-2-methoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCOc1c(-c2ccn(CC(F)(F)F)n2)cccc1C(C)(C)C
InChIInChI=1S/C16H19F3N2O/c1-15(2,3)12-7-5-6-11(14(12)22-4)13-8-9-21(20-13)10-16(17,18)19/h5-9H,10H2,1-4H3
InChIKeyIGRLSZIXBBRPMX-UHFFFAOYSA-N
MW312.34 g/mol
LogP4.42
Rot. Bonds3

About 3-(3-tert-butyl-2-methoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole

3-(3-tert-butyl-2-methoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 129167944) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is 3-(3-tert-butyl-2-methoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name3-(3-tert-butyl-2-methoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID129167944
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name3-(3-tert-butyl-2-methoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCOc1c(-c2ccn(CC(F)(F)F)n2)cccc1C(C)(C)C
InChIInChI=1S/C16H19F3N2O/c1-15(2,3)12-7-5-6-11(14(12)22-4)13-8-9-21(20-13)10-16(17,18)19/h5-9H,10H2,1-4H3
InChIKeyIGRLSZIXBBRPMX-UHFFFAOYSA-N
XLogP4.42
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 ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-2-methoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 3-(3-tert-butyl-2-methoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole (CID 129167944) is 3-(3-tert-butyl-2-methoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 3-(3-tert-butyl-2-methoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 3-(3-tert-butyl-2-methoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole is COc1c(-c2ccn(CC(F)(F)F)n2)cccc1C(C)(C)C.
What is the InChIKey of 3-(3-tert-butyl-2-methoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is IGRLSZIXBBRPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-15(2,3)12-7-5-6-11(14(12)22-4)13-8-9-21(20-13)10-16(17,18)19/h5-9H,10H2,1-4H3.
What are the key properties of 3-(3-tert-butyl-2-methoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole?
3-(3-tert-butyl-2-methoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 312.34 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-2-methoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 129167944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).