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

C18H17BrFN5O — CID 166559936

IUPAC1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1-n1ncnc1Cc1cnn(C2CCC2)c1Br
InChIInChI=1S/C18H17BrFN5O/c1-11(26)15-8-13(20)5-6-16(15)25-17(21-10-23-25)7-12-9-22-24(18(12)19)14-3-2-4-14/h5-6,8-10,14H,2-4,7H2,1H3
InChIKeyGWHMTGNUAFRONW-UHFFFAOYSA-N
MW418.27 g/mol
LogP3.88
Rot. Bonds5

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

1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanone (PubChem CID 166559936) has the molecular formula C18H17BrFN5O and a molecular weight of 418.27 g/mol. Its IUPAC name is 1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanone
PubChem CID166559936
Molecular FormulaC18H17BrFN5O
Molecular Weight418.27 g/mol
Exact Mass417.06
IUPAC Name1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1-n1ncnc1Cc1cnn(C2CCC2)c1Br
InChIInChI=1S/C18H17BrFN5O/c1-11(26)15-8-13(20)5-6-16(15)25-17(21-10-23-25)7-12-9-22-24(18(12)19)14-3-2-4-14/h5-6,8-10,14H,2-4,7H2,1H3
InChIKeyGWHMTGNUAFRONW-UHFFFAOYSA-N
XLogP3.88
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanone?
The IUPAC name of 1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanone (CID 166559936) is 1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanone is CC(=O)c1cc(F)ccc1-n1ncnc1Cc1cnn(C2CCC2)c1Br.
What is the InChIKey of 1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanone?
The InChIKey is GWHMTGNUAFRONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN5O/c1-11(26)15-8-13(20)5-6-16(15)25-17(21-10-23-25)7-12-9-22-24(18(12)19)14-3-2-4-14/h5-6,8-10,14H,2-4,7H2,1H3.
What are the key properties of 1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanone?
1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanone has a molecular weight of 418.27 g/mol, XLogP of 3.88, 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-cyclobutylpyrazol-4-yl)methyl]-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanone is sourced from PubChem (CID 166559936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).