5-[1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole

C24H22BrFN4O2 — CID 58072153

IUPAC5-[1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(C4(F)CCOCC4)cc3)no2)nn1Cc1cccc(Br)c1
InChIInChI=1S/C24H22BrFN4O2/c1-16-13-21(28-30(16)15-17-3-2-4-20(25)14-17)23-27-22(29-32-23)18-5-7-19(8-6-18)24(26)9-11-31-12-10-24/h2-8,13-14H,9-12,15H2,1H3
InChIKeySOVNHZJNIQYUOQ-UHFFFAOYSA-N
MW497.37 g/mol
LogP5.69
Rot. Bonds5

About 5-[1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole

5-[1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 58072153) has the molecular formula C24H22BrFN4O2 and a molecular weight of 497.37 g/mol. Its IUPAC name is 5-[1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole
PubChem CID58072153
Molecular FormulaC24H22BrFN4O2
Molecular Weight497.37 g/mol
Exact Mass496.09
IUPAC Name5-[1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(C4(F)CCOCC4)cc3)no2)nn1Cc1cccc(Br)c1
InChIInChI=1S/C24H22BrFN4O2/c1-16-13-21(28-30(16)15-17-3-2-4-20(25)14-17)23-27-22(29-32-23)18-5-7-19(8-6-18)24(26)9-11-31-12-10-24/h2-8,13-14H,9-12,15H2,1H3
InChIKeySOVNHZJNIQYUOQ-UHFFFAOYSA-N
XLogP5.69
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.37
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole (CID 58072153) is 5-[1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3ccc(C4(F)CCOCC4)cc3)no2)nn1Cc1cccc(Br)c1.
What is the InChIKey of 5-[1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole?
The InChIKey is SOVNHZJNIQYUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN4O2/c1-16-13-21(28-30(16)15-17-3-2-4-20(25)14-17)23-27-22(29-32-23)18-5-7-19(8-6-18)24(26)9-11-31-12-10-24/h2-8,13-14H,9-12,15H2,1H3.
What are the key properties of 5-[1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole?
5-[1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 497.37 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 58072153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).