2-[5-bromo-2-(difluoromethoxy)phenyl]-5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazole

C14H11BrF2N4O2 — CID 4866567

IUPAC2-[5-bromo-2-(difluoromethoxy)phenyl]-5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazole
SMILESCc1nn(C)cc1-c1nnc(-c2cc(Br)ccc2OC(F)F)o1
InChIInChI=1S/C14H11BrF2N4O2/c1-7-10(6-21(2)20-7)13-19-18-12(23-13)9-5-8(15)3-4-11(9)22-14(16)17/h3-6,14H,1-2H3
InChIKeySGSSTSJAAMAMDK-UHFFFAOYSA-N
MW385.17 g/mol
LogP3.81
Rot. Bonds4

About 2-[5-bromo-2-(difluoromethoxy)phenyl]-5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazole

2-[5-bromo-2-(difluoromethoxy)phenyl]-5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazole (PubChem CID 4866567) has the molecular formula C14H11BrF2N4O2 and a molecular weight of 385.17 g/mol. Its IUPAC name is 2-[5-bromo-2-(difluoromethoxy)phenyl]-5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-bromo-2-(difluoromethoxy)phenyl]-5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazole
PubChem CID4866567
Molecular FormulaC14H11BrF2N4O2
Molecular Weight385.17 g/mol
Exact Mass384.00
IUPAC Name2-[5-bromo-2-(difluoromethoxy)phenyl]-5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazole
SMILESCc1nn(C)cc1-c1nnc(-c2cc(Br)ccc2OC(F)F)o1
InChIInChI=1S/C14H11BrF2N4O2/c1-7-10(6-21(2)20-7)13-19-18-12(23-13)9-5-8(15)3-4-11(9)22-14(16)17/h3-6,14H,1-2H3
InChIKeySGSSTSJAAMAMDK-UHFFFAOYSA-N
XLogP3.81
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.17
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(difluoromethoxy)phenyl]-5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[5-bromo-2-(difluoromethoxy)phenyl]-5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazole (CID 4866567) is 2-[5-bromo-2-(difluoromethoxy)phenyl]-5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-bromo-2-(difluoromethoxy)phenyl]-5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-bromo-2-(difluoromethoxy)phenyl]-5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazole is Cc1nn(C)cc1-c1nnc(-c2cc(Br)ccc2OC(F)F)o1.
What is the InChIKey of 2-[5-bromo-2-(difluoromethoxy)phenyl]-5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazole?
The InChIKey is SGSSTSJAAMAMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N4O2/c1-7-10(6-21(2)20-7)13-19-18-12(23-13)9-5-8(15)3-4-11(9)22-14(16)17/h3-6,14H,1-2H3.
What are the key properties of 2-[5-bromo-2-(difluoromethoxy)phenyl]-5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazole?
2-[5-bromo-2-(difluoromethoxy)phenyl]-5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazole has a molecular weight of 385.17 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(difluoromethoxy)phenyl]-5-(1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 4866567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).