5-[5-methyl-1-(pyridin-4-ylmethyl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C19H14F3N5O2 — CID 46212492

IUPAC5-[5-methyl-1-(pyridin-4-ylmethyl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccncc1
InChIInChI=1S/C19H14F3N5O2/c1-12-10-16(25-27(12)11-13-6-8-23-9-7-13)18-24-17(26-29-18)14-2-4-15(5-3-14)28-19(20,21)22/h2-10H,11H2,1H3
InChIKeyKHDMHJFMHMOFBA-UHFFFAOYSA-N
MW401.35 g/mol
LogP4.25
Rot. Bonds5

About 5-[5-methyl-1-(pyridin-4-ylmethyl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[5-methyl-1-(pyridin-4-ylmethyl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 46212492) has the molecular formula C19H14F3N5O2 and a molecular weight of 401.35 g/mol. Its IUPAC name is 5-[5-methyl-1-(pyridin-4-ylmethyl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-methyl-1-(pyridin-4-ylmethyl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID46212492
Molecular FormulaC19H14F3N5O2
Molecular Weight401.35 g/mol
Exact Mass401.11
IUPAC Name5-[5-methyl-1-(pyridin-4-ylmethyl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccncc1
InChIInChI=1S/C19H14F3N5O2/c1-12-10-16(25-27(12)11-13-6-8-23-9-7-13)18-24-17(26-29-18)14-2-4-15(5-3-14)28-19(20,21)22/h2-10H,11H2,1H3
InChIKeyKHDMHJFMHMOFBA-UHFFFAOYSA-N
XLogP4.25
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-1-(pyridin-4-ylmethyl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[5-methyl-1-(pyridin-4-ylmethyl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 46212492) is 5-[5-methyl-1-(pyridin-4-ylmethyl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-methyl-1-(pyridin-4-ylmethyl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-methyl-1-(pyridin-4-ylmethyl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccncc1.
What is the InChIKey of 5-[5-methyl-1-(pyridin-4-ylmethyl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is KHDMHJFMHMOFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2/c1-12-10-16(25-27(12)11-13-6-8-23-9-7-13)18-24-17(26-29-18)14-2-4-15(5-3-14)28-19(20,21)22/h2-10H,11H2,1H3.
What are the key properties of 5-[5-methyl-1-(pyridin-4-ylmethyl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[5-methyl-1-(pyridin-4-ylmethyl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 401.35 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-1-(pyridin-4-ylmethyl)pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46212492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).