3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole

C11H9F3N2 — CID 4166967

IUPAC3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCc1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1
InChIInChI=1S/C11H9F3N2/c1-7-2-4-8(5-3-7)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)
InChIKeyNQEFIPVOJGJVRG-UHFFFAOYSA-N
MW226.20 g/mol
LogP3.40
Rot. Bonds1

About 3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole

3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 4166967) has the molecular formula C11H9F3N2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID4166967
Molecular FormulaC11H9F3N2
Molecular Weight226.20 g/mol
Exact Mass226.07
IUPAC Name3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCc1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1
InChIInChI=1S/C11H9F3N2/c1-7-2-4-8(5-3-7)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)
InChIKeyNQEFIPVOJGJVRG-UHFFFAOYSA-N
XLogP3.40
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole (CID 4166967) is 3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole is Cc1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is NQEFIPVOJGJVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2/c1-7-2-4-8(5-3-7)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16).
What are the key properties of 3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 226.20 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 4166967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).