5-tert-butyl-3-phenyl-4-(trifluoromethyl)-1H-pyrazole

C14H15F3N2 — CID 166438685

IUPAC5-tert-butyl-3-phenyl-4-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)(C)c1[nH]nc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C14H15F3N2/c1-13(2,3)12-10(14(15,16)17)11(18-19-12)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,18,19)
InChIKeyJIKONSHBSUZZEC-UHFFFAOYSA-N
MW268.28 g/mol
LogP4.39
Rot. Bonds1

About 5-tert-butyl-3-phenyl-4-(trifluoromethyl)-1H-pyrazole

5-tert-butyl-3-phenyl-4-(trifluoromethyl)-1H-pyrazole (PubChem CID 166438685) has the molecular formula C14H15F3N2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 5-tert-butyl-3-phenyl-4-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-tert-butyl-3-phenyl-4-(trifluoromethyl)-1H-pyrazole
PubChem CID166438685
Molecular FormulaC14H15F3N2
Molecular Weight268.28 g/mol
Exact Mass268.12
IUPAC Name5-tert-butyl-3-phenyl-4-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)(C)c1[nH]nc(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C14H15F3N2/c1-13(2,3)12-10(14(15,16)17)11(18-19-12)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,18,19)
InChIKeyJIKONSHBSUZZEC-UHFFFAOYSA-N
XLogP4.39
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-Methyl-5-phenyl-1H-pyrazole
CID 18774
1H-Pyrazole, 3,5-diphenyl-
CID 70840
5-Amino-3-methyl-4-phenylpyrazole
CID 599501
3-Methyl-4-phenylpyrazol
CID 139601
4-phenyl-3-(trifluoromethyl)-1H-pyrazole
CID 2740124
4-Methyl-3-phenyl-1H-pyrazole
CID 283921
4-bromo-3-methyl-5-phenyl-1H-pyrazole
CID 744335
5-Phenyl-3-(p-tolyl)-1H-pyrazole
CID 11506914
5-benzyl-3-tert-butyl-1H-pyrazole
CID 691260
2-(3-methyl-1H-pyrazol-5-yl)aniline
CID 713168
5-(4-fluorophenyl)-3-phenyl-1H-pyrazole
CID 11557742
3,5-bis(4-methylphenyl)-1H-pyrazole
CID 16105481

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-phenyl-4-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 5-tert-butyl-3-phenyl-4-(trifluoromethyl)-1H-pyrazole (CID 166438685) is 5-tert-butyl-3-phenyl-4-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 5-tert-butyl-3-phenyl-4-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 5-tert-butyl-3-phenyl-4-(trifluoromethyl)-1H-pyrazole is CC(C)(C)c1[nH]nc(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 5-tert-butyl-3-phenyl-4-(trifluoromethyl)-1H-pyrazole?
The InChIKey is JIKONSHBSUZZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2/c1-13(2,3)12-10(14(15,16)17)11(18-19-12)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,18,19).
What are the key properties of 5-tert-butyl-3-phenyl-4-(trifluoromethyl)-1H-pyrazole?
5-tert-butyl-3-phenyl-4-(trifluoromethyl)-1H-pyrazole has a molecular weight of 268.28 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-phenyl-4-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 166438685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).