1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone

C17H16BrFN4O — CID 166559898

IUPAC1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone
SMILESCCn1ncc(Cc2nccn2-c2ccc(F)cc2C(C)=O)c1Br
InChIInChI=1S/C17H16BrFN4O/c1-3-23-17(18)12(10-21-23)8-16-20-6-7-22(16)15-5-4-13(19)9-14(15)11(2)24/h4-7,9-10H,3,8H2,1-2H3
InChIKeyMJYOULUHKYIXOR-UHFFFAOYSA-N
MW391.24 g/mol
LogP3.78
Rot. Bonds5

About 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone

1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone (PubChem CID 166559898) has the molecular formula C17H16BrFN4O and a molecular weight of 391.24 g/mol. Its IUPAC name is 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone
PubChem CID166559898
Molecular FormulaC17H16BrFN4O
Molecular Weight391.24 g/mol
Exact Mass390.05
IUPAC Name1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone
SMILESCCn1ncc(Cc2nccn2-c2ccc(F)cc2C(C)=O)c1Br
InChIInChI=1S/C17H16BrFN4O/c1-3-23-17(18)12(10-21-23)8-16-20-6-7-22(16)15-5-4-13(19)9-14(15)11(2)24/h4-7,9-10H,3,8H2,1-2H3
InChIKeyMJYOULUHKYIXOR-UHFFFAOYSA-N
XLogP3.78
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone?
The IUPAC name of 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone (CID 166559898) is 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone is CCn1ncc(Cc2nccn2-c2ccc(F)cc2C(C)=O)c1Br.
What is the InChIKey of 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone?
The InChIKey is MJYOULUHKYIXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O/c1-3-23-17(18)12(10-21-23)8-16-20-6-7-22(16)15-5-4-13(19)9-14(15)11(2)24/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone?
1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone has a molecular weight of 391.24 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanone is sourced from PubChem (CID 166559898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).