4-(4-tert-butylphenyl)-5-fluoro-1-phenyl-3-(trifluoromethyl)pyrazole

C20H18F4N2 — CID 169097302

IUPAC4-(4-tert-butylphenyl)-5-fluoro-1-phenyl-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)c1ccc(-c2c(C(F)(F)F)nn(-c3ccccc3)c2F)cc1
InChIInChI=1S/C20H18F4N2/c1-19(2,3)14-11-9-13(10-12-14)16-17(20(22,23)24)25-26(18(16)21)15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeySBLOJTRQSMULLS-UHFFFAOYSA-N
MW362.37 g/mol
LogP5.99
Rot. Bonds2

About 4-(4-tert-butylphenyl)-5-fluoro-1-phenyl-3-(trifluoromethyl)pyrazole

4-(4-tert-butylphenyl)-5-fluoro-1-phenyl-3-(trifluoromethyl)pyrazole (PubChem CID 169097302) has the molecular formula C20H18F4N2 and a molecular weight of 362.37 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-5-fluoro-1-phenyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-5-fluoro-1-phenyl-3-(trifluoromethyl)pyrazole
PubChem CID169097302
Molecular FormulaC20H18F4N2
Molecular Weight362.37 g/mol
Exact Mass362.14
IUPAC Name4-(4-tert-butylphenyl)-5-fluoro-1-phenyl-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)c1ccc(-c2c(C(F)(F)F)nn(-c3ccccc3)c2F)cc1
InChIInChI=1S/C20H18F4N2/c1-19(2,3)14-11-9-13(10-12-14)16-17(20(22,23)24)25-26(18(16)21)15-7-5-4-6-8-15/h4-12H,1-3H3
InChIKeySBLOJTRQSMULLS-UHFFFAOYSA-N
XLogP5.99
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.37
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-5-fluoro-1-phenyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(4-tert-butylphenyl)-5-fluoro-1-phenyl-3-(trifluoromethyl)pyrazole (CID 169097302) is 4-(4-tert-butylphenyl)-5-fluoro-1-phenyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(4-tert-butylphenyl)-5-fluoro-1-phenyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(4-tert-butylphenyl)-5-fluoro-1-phenyl-3-(trifluoromethyl)pyrazole is CC(C)(C)c1ccc(-c2c(C(F)(F)F)nn(-c3ccccc3)c2F)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-5-fluoro-1-phenyl-3-(trifluoromethyl)pyrazole?
The InChIKey is SBLOJTRQSMULLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2/c1-19(2,3)14-11-9-13(10-12-14)16-17(20(22,23)24)25-26(18(16)21)15-7-5-4-6-8-15/h4-12H,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-5-fluoro-1-phenyl-3-(trifluoromethyl)pyrazole?
4-(4-tert-butylphenyl)-5-fluoro-1-phenyl-3-(trifluoromethyl)pyrazole has a molecular weight of 362.37 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-5-fluoro-1-phenyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 169097302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).