4-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole

C17H12ClF3N2 — CID 70685666

IUPAC4-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1[nH]nc(-c2ccc(Cl)cc2)c1Cc1ccccc1
InChIInChI=1S/C17H12ClF3N2/c18-13-8-6-12(7-9-13)15-14(10-11-4-2-1-3-5-11)16(23-22-15)17(19,20)21/h1-9H,10H2,(H,22,23)
InChIKeyBVIZPUHJNAGZAS-UHFFFAOYSA-N
MW336.74 g/mol
LogP5.34
Rot. Bonds3

About 4-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole

4-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 70685666) has the molecular formula C17H12ClF3N2 and a molecular weight of 336.74 g/mol. Its IUPAC name is 4-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID70685666
Molecular FormulaC17H12ClF3N2
Molecular Weight336.74 g/mol
Exact Mass336.06
IUPAC Name4-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1[nH]nc(-c2ccc(Cl)cc2)c1Cc1ccccc1
InChIInChI=1S/C17H12ClF3N2/c18-13-8-6-12(7-9-13)15-14(10-11-4-2-1-3-5-11)16(23-22-15)17(19,20)21/h1-9H,10H2,(H,22,23)
InChIKeyBVIZPUHJNAGZAS-UHFFFAOYSA-N
XLogP5.34
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.74
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole (CID 70685666) is 4-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole is FC(F)(F)c1[nH]nc(-c2ccc(Cl)cc2)c1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is BVIZPUHJNAGZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2/c18-13-8-6-12(7-9-13)15-14(10-11-4-2-1-3-5-11)16(23-22-15)17(19,20)21/h1-9H,10H2,(H,22,23).
What are the key properties of 4-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole?
4-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 336.74 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 70685666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).