3-tert-butyl-4-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole

C16H19F3N2 — CID 58157326

IUPAC3-tert-butyl-4-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1ccc(-c2cn(CC(F)(F)F)nc2C(C)(C)C)cc1
InChIInChI=1S/C16H19F3N2/c1-11-5-7-12(8-6-11)13-9-21(10-16(17,18)19)20-14(13)15(2,3)4/h5-9H,10H2,1-4H3
InChIKeyQQWBWBDKTNSJLR-UHFFFAOYSA-N
MW296.34 g/mol
LogP4.72
Rot. Bonds2

About 3-tert-butyl-4-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole

3-tert-butyl-4-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 58157326) has the molecular formula C16H19F3N2 and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-tert-butyl-4-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name3-tert-butyl-4-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID58157326
Molecular FormulaC16H19F3N2
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name3-tert-butyl-4-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1ccc(-c2cn(CC(F)(F)F)nc2C(C)(C)C)cc1
InChIInChI=1S/C16H19F3N2/c1-11-5-7-12(8-6-11)13-9-21(10-16(17,18)19)20-14(13)15(2,3)4/h5-9H,10H2,1-4H3
InChIKeyQQWBWBDKTNSJLR-UHFFFAOYSA-N
XLogP4.72
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 3-tert-butyl-4-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole (CID 58157326) is 3-tert-butyl-4-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 3-tert-butyl-4-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 3-tert-butyl-4-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole is Cc1ccc(-c2cn(CC(F)(F)F)nc2C(C)(C)C)cc1.
What is the InChIKey of 3-tert-butyl-4-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is QQWBWBDKTNSJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2/c1-11-5-7-12(8-6-11)13-9-21(10-16(17,18)19)20-14(13)15(2,3)4/h5-9H,10H2,1-4H3.
What are the key properties of 3-tert-butyl-4-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole?
3-tert-butyl-4-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 296.34 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 58157326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).