2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazole

C9H10BrClN4O — CID 153316746

IUPAC2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazole
SMILESCc1nn(Cc2nnc(CCl)o2)c(C)c1Br
InChIInChI=1S/C9H10BrClN4O/c1-5-9(10)6(2)15(14-5)4-8-13-12-7(3-11)16-8/h3-4H2,1-2H3
InChIKeyFTCCDEBDSAWQPG-UHFFFAOYSA-N
MW305.56 g/mol
LogP2.43
Rot. Bonds3

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

2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazole (PubChem CID 153316746) has the molecular formula C9H10BrClN4O and a molecular weight of 305.56 g/mol. Its IUPAC name is 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazole
PubChem CID153316746
Molecular FormulaC9H10BrClN4O
Molecular Weight305.56 g/mol
Exact Mass303.97
IUPAC Name2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazole
SMILESCc1nn(Cc2nnc(CCl)o2)c(C)c1Br
InChIInChI=1S/C9H10BrClN4O/c1-5-9(10)6(2)15(14-5)4-8-13-12-7(3-11)16-8/h3-4H2,1-2H3
InChIKeyFTCCDEBDSAWQPG-UHFFFAOYSA-N
XLogP2.43
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.56
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazole (CID 153316746) is 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazole is Cc1nn(Cc2nnc(CCl)o2)c(C)c1Br.
What is the InChIKey of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazole?
The InChIKey is FTCCDEBDSAWQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN4O/c1-5-9(10)6(2)15(14-5)4-8-13-12-7(3-11)16-8/h3-4H2,1-2H3.
What are the key properties of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazole?
2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazole has a molecular weight of 305.56 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 153316746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).