1-[1-(2-bromo-6-fluorophenyl)-5-methylpyrazol-4-yl]-2-quinolin-2-ylethanone

C21H15BrFN3O — CID 159946381

IUPAC1-[1-(2-bromo-6-fluorophenyl)-5-methylpyrazol-4-yl]-2-quinolin-2-ylethanone
SMILESCc1c(C(=O)Cc2ccc3ccccc3n2)cnn1-c1c(F)cccc1Br
InChIInChI=1S/C21H15BrFN3O/c1-13-16(12-24-26(13)21-17(22)6-4-7-18(21)23)20(27)11-15-10-9-14-5-2-3-8-19(14)25-15/h2-10,12H,11H2,1H3
InChIKeyOBNVHCXIESLKAS-UHFFFAOYSA-N
MW424.27 g/mol
LogP5.06
Rot. Bonds4

About 1-[1-(2-bromo-6-fluorophenyl)-5-methylpyrazol-4-yl]-2-quinolin-2-ylethanone

1-[1-(2-bromo-6-fluorophenyl)-5-methylpyrazol-4-yl]-2-quinolin-2-ylethanone (PubChem CID 159946381) has the molecular formula C21H15BrFN3O and a molecular weight of 424.27 g/mol. Its IUPAC name is 1-[1-(2-bromo-6-fluorophenyl)-5-methylpyrazol-4-yl]-2-quinolin-2-ylethanone.

Molecular Properties

Compound Name1-[1-(2-bromo-6-fluorophenyl)-5-methylpyrazol-4-yl]-2-quinolin-2-ylethanone
PubChem CID159946381
Molecular FormulaC21H15BrFN3O
Molecular Weight424.27 g/mol
Exact Mass423.04
IUPAC Name1-[1-(2-bromo-6-fluorophenyl)-5-methylpyrazol-4-yl]-2-quinolin-2-ylethanone
SMILESCc1c(C(=O)Cc2ccc3ccccc3n2)cnn1-c1c(F)cccc1Br
InChIInChI=1S/C21H15BrFN3O/c1-13-16(12-24-26(13)21-17(22)6-4-7-18(21)23)20(27)11-15-10-9-14-5-2-3-8-19(14)25-15/h2-10,12H,11H2,1H3
InChIKeyOBNVHCXIESLKAS-UHFFFAOYSA-N
XLogP5.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.27
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-6-fluorophenyl)-5-methylpyrazol-4-yl]-2-quinolin-2-ylethanone?
The IUPAC name of 1-[1-(2-bromo-6-fluorophenyl)-5-methylpyrazol-4-yl]-2-quinolin-2-ylethanone (CID 159946381) is 1-[1-(2-bromo-6-fluorophenyl)-5-methylpyrazol-4-yl]-2-quinolin-2-ylethanone.
What is the SMILES notation for 1-[1-(2-bromo-6-fluorophenyl)-5-methylpyrazol-4-yl]-2-quinolin-2-ylethanone?
The canonical SMILES for 1-[1-(2-bromo-6-fluorophenyl)-5-methylpyrazol-4-yl]-2-quinolin-2-ylethanone is Cc1c(C(=O)Cc2ccc3ccccc3n2)cnn1-c1c(F)cccc1Br.
What is the InChIKey of 1-[1-(2-bromo-6-fluorophenyl)-5-methylpyrazol-4-yl]-2-quinolin-2-ylethanone?
The InChIKey is OBNVHCXIESLKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFN3O/c1-13-16(12-24-26(13)21-17(22)6-4-7-18(21)23)20(27)11-15-10-9-14-5-2-3-8-19(14)25-15/h2-10,12H,11H2,1H3.
What are the key properties of 1-[1-(2-bromo-6-fluorophenyl)-5-methylpyrazol-4-yl]-2-quinolin-2-ylethanone?
1-[1-(2-bromo-6-fluorophenyl)-5-methylpyrazol-4-yl]-2-quinolin-2-ylethanone has a molecular weight of 424.27 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-6-fluorophenyl)-5-methylpyrazol-4-yl]-2-quinolin-2-ylethanone is sourced from PubChem (CID 159946381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).