2-[(3-chlorophenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole

C14H10ClF3N4O — CID 4777569

IUPAC2-[(3-chlorophenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole
SMILESCn1nc(-c2nnc(Cc3cccc(Cl)c3)o2)cc1C(F)(F)F
InChIInChI=1S/C14H10ClF3N4O/c1-22-11(14(16,17)18)7-10(21-22)13-20-19-12(23-13)6-8-3-2-4-9(15)5-8/h2-5,7H,6H2,1H3
InChIKeySEKUJKAQQXDWJZ-UHFFFAOYSA-N
MW342.71 g/mol
LogP3.73
Rot. Bonds3

About 2-[(3-chlorophenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole

2-[(3-chlorophenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole (PubChem CID 4777569) has the molecular formula C14H10ClF3N4O and a molecular weight of 342.71 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole
PubChem CID4777569
Molecular FormulaC14H10ClF3N4O
Molecular Weight342.71 g/mol
Exact Mass342.05
IUPAC Name2-[(3-chlorophenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole
SMILESCn1nc(-c2nnc(Cc3cccc(Cl)c3)o2)cc1C(F)(F)F
InChIInChI=1S/C14H10ClF3N4O/c1-22-11(14(16,17)18)7-10(21-22)13-20-19-12(23-13)6-8-3-2-4-9(15)5-8/h2-5,7H,6H2,1H3
InChIKeySEKUJKAQQXDWJZ-UHFFFAOYSA-N
XLogP3.73
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.71
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole (CID 4777569) is 2-[(3-chlorophenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole is Cn1nc(-c2nnc(Cc3cccc(Cl)c3)o2)cc1C(F)(F)F.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole?
The InChIKey is SEKUJKAQQXDWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N4O/c1-22-11(14(16,17)18)7-10(21-22)13-20-19-12(23-13)6-8-3-2-4-9(15)5-8/h2-5,7H,6H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole?
2-[(3-chlorophenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole has a molecular weight of 342.71 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 4777569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).