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

C19H11Cl2F3N4O — CID 139231102

IUPAC3-[5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(-c3c(C(F)(F)F)nn(-c4ccc(Cl)cc4)c3Cl)no2)cc1
InChIInChI=1S/C19H11Cl2F3N4O/c1-10-2-4-11(5-3-10)18-25-17(27-29-18)14-15(19(22,23)24)26-28(16(14)21)13-8-6-12(20)7-9-13/h2-9H,1H3
InChIKeyPGGCXEGDTLBCKO-UHFFFAOYSA-N
MW439.22 g/mol
LogP6.22
Rot. Bonds3

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

3-[5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 139231102) has the molecular formula C19H11Cl2F3N4O and a molecular weight of 439.22 g/mol. Its IUPAC name is 3-[5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID139231102
Molecular FormulaC19H11Cl2F3N4O
Molecular Weight439.22 g/mol
Exact Mass438.03
IUPAC Name3-[5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(-c3c(C(F)(F)F)nn(-c4ccc(Cl)cc4)c3Cl)no2)cc1
InChIInChI=1S/C19H11Cl2F3N4O/c1-10-2-4-11(5-3-10)18-25-17(27-29-18)14-15(19(22,23)24)26-28(16(14)21)13-8-6-12(20)7-9-13/h2-9H,1H3
InChIKeyPGGCXEGDTLBCKO-UHFFFAOYSA-N
XLogP6.22
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.22
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole (CID 139231102) is 3-[5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2nc(-c3c(C(F)(F)F)nn(-c4ccc(Cl)cc4)c3Cl)no2)cc1.
What is the InChIKey of 3-[5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is PGGCXEGDTLBCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F3N4O/c1-10-2-4-11(5-3-10)18-25-17(27-29-18)14-15(19(22,23)24)26-28(16(14)21)13-8-6-12(20)7-9-13/h2-9H,1H3.
What are the key properties of 3-[5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
3-[5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 439.22 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]-5-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 139231102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).