2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

C19H18F3N3 — CID 129314749

IUPAC2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCC(C)(C)c1ccc(-c2cccc(-c3cc(C(F)(F)F)[nH]n3)n2)cc1
InChIInChI=1S/C19H18F3N3/c1-18(2,3)13-9-7-12(8-10-13)14-5-4-6-15(23-14)16-11-17(25-24-16)19(20,21)22/h4-11H,1-3H3,(H,24,25)
InChIKeyQJCCHCARSYJJSV-UHFFFAOYSA-N
MW345.37 g/mol
LogP5.45
Rot. Bonds2

About 2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 129314749) has the molecular formula C19H18F3N3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID129314749
Molecular FormulaC19H18F3N3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCC(C)(C)c1ccc(-c2cccc(-c3cc(C(F)(F)F)[nH]n3)n2)cc1
InChIInChI=1S/C19H18F3N3/c1-18(2,3)13-9-7-12(8-10-13)14-5-4-6-15(23-14)16-11-17(25-24-16)19(20,21)22/h4-11H,1-3H3,(H,24,25)
InChIKeyQJCCHCARSYJJSV-UHFFFAOYSA-N
XLogP5.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.37
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 129314749) is 2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is CC(C)(C)c1ccc(-c2cccc(-c3cc(C(F)(F)F)[nH]n3)n2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The InChIKey is QJCCHCARSYJJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3/c1-18(2,3)13-9-7-12(8-10-13)14-5-4-6-15(23-14)16-11-17(25-24-16)19(20,21)22/h4-11H,1-3H3,(H,24,25).
What are the key properties of 2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 345.37 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 129314749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).