3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-pyrazole

C14H15F3N2 — CID 25110019

IUPAC3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)(C)c1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1
InChIInChI=1S/C14H15F3N2/c1-13(2,3)10-6-4-9(5-7-10)11-8-12(19-18-11)14(15,16)17/h4-8H,1-3H3,(H,18,19)
InChIKeySHNPNJZNSPTZPA-UHFFFAOYSA-N
MW268.28 g/mol
LogP4.39
Rot. Bonds1

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

3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 25110019) has the molecular formula C14H15F3N2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID25110019
Molecular FormulaC14H15F3N2
Molecular Weight268.28 g/mol
Exact Mass268.12
IUPAC Name3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)(C)c1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1
InChIInChI=1S/C14H15F3N2/c1-13(2,3)10-6-4-9(5-7-10)11-8-12(19-18-11)14(15,16)17/h4-8H,1-3H3,(H,18,19)
InChIKeySHNPNJZNSPTZPA-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
3-Methyl-4-phenylpyrazol
CID 139601
4-phenyl-3-(trifluoromethyl)-1H-pyrazole
CID 2740124
5-Phenyl-3-(p-tolyl)-1H-pyrazole
CID 11506914
5-Amino-3-(4-methylphenyl)pyrazole
CID 736768
2-[4-(3-Methyl-1H-pyrazol-4-YL)phenyl]ethanamine
CID 16122634
3-(4-chlorophenyl)-5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole
CID 800359
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 3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-pyrazole (CID 25110019) is 3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-pyrazole is CC(C)(C)c1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is SHNPNJZNSPTZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2/c1-13(2,3)10-6-4-9(5-7-10)11-8-12(19-18-11)14(15,16)17/h4-8H,1-3H3,(H,18,19).
What are the key properties of 3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
3-(4-tert-butylphenyl)-5-(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 3-(4-tert-butylphenyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 25110019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).