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

C16H15BrFN5O — CID 164718657

IUPAC1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanone
SMILESCCn1ncc(Cc2cnnn2-c2ccc(F)cc2C(C)=O)c1Br
InChIInChI=1S/C16H15BrFN5O/c1-3-22-16(17)11(8-20-22)6-13-9-19-21-23(13)15-5-4-12(18)7-14(15)10(2)24/h4-5,7-9H,3,6H2,1-2H3
InChIKeyKOHZPTQPIKDJBN-UHFFFAOYSA-N
MW392.23 g/mol
LogP3.18
Rot. Bonds5

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

1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanone (PubChem CID 164718657) has the molecular formula C16H15BrFN5O and a molecular weight of 392.23 g/mol. Its IUPAC name is 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanone
PubChem CID164718657
Molecular FormulaC16H15BrFN5O
Molecular Weight392.23 g/mol
Exact Mass391.04
IUPAC Name1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanone
SMILESCCn1ncc(Cc2cnnn2-c2ccc(F)cc2C(C)=O)c1Br
InChIInChI=1S/C16H15BrFN5O/c1-3-22-16(17)11(8-20-22)6-13-9-19-21-23(13)15-5-4-12(18)7-14(15)10(2)24/h4-5,7-9H,3,6H2,1-2H3
InChIKeyKOHZPTQPIKDJBN-UHFFFAOYSA-N
XLogP3.18
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[5-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone
CID 164719314
1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanone
CID 166559936
1-[2-[3-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-4-pyridinyl]-5-fluorophenyl]ethanol
CID 164719158
2-(5-bromo-1-ethylpyrazol-4-yl)acetamide
CID 166560098
5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole
CID 107450868
1-(2-bromo-5-fluorophenyl)ethanone
CID 22736080
1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
CID 164988833
N-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107628574
5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-3-carbonitrile;5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-3-carbonitrile;5-bromo-3-fluoro-2-nitropyridine
CID 165054301
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-bromo-5-fluorophenyl)ethanone
CID 115779453
1-[3-(4-bromo-2-fluorophenyl)triazol-4-yl]-N-methylmethanamine
CID 107451386
4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-iodopyridine;5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborole
CID 165000051

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanone?
The IUPAC name of 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanone (CID 164718657) is 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanone is CCn1ncc(Cc2cnnn2-c2ccc(F)cc2C(C)=O)c1Br.
What is the InChIKey of 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanone?
The InChIKey is KOHZPTQPIKDJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN5O/c1-3-22-16(17)11(8-20-22)6-13-9-19-21-23(13)15-5-4-12(18)7-14(15)10(2)24/h4-5,7-9H,3,6H2,1-2H3.
What are the key properties of 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanone?
1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanone has a molecular weight of 392.23 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanone is sourced from PubChem (CID 164718657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).