6-bromo-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1H-quinoline-2-carboxamide

C21H17BrN4O2 — CID 99807558

IUPAC6-bromo-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1H-quinoline-2-carboxamide
SMILESO=C(NCc1ccccc1Cn1cccn1)c1cc(=O)c2cc(Br)ccc2[nH]1
InChIInChI=1S/C21H17BrN4O2/c22-16-6-7-18-17(10-16)20(27)11-19(25-18)21(28)23-12-14-4-1-2-5-15(14)13-26-9-3-8-24-26/h1-11H,12-13H2,(H,23,28)(H,25,27)
InChIKeyVQOLIEPUXYYBEH-UHFFFAOYSA-N
MW437.30 g/mol
LogP3.47
Rot. Bonds5

About 6-bromo-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1H-quinoline-2-carboxamide

6-bromo-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1H-quinoline-2-carboxamide (PubChem CID 99807558) has the molecular formula C21H17BrN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is 6-bromo-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1H-quinoline-2-carboxamide.

Molecular Properties

Compound Name6-bromo-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1H-quinoline-2-carboxamide
PubChem CID99807558
Molecular FormulaC21H17BrN4O2
Molecular Weight437.30 g/mol
Exact Mass436.05
IUPAC Name6-bromo-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1H-quinoline-2-carboxamide
SMILESO=C(NCc1ccccc1Cn1cccn1)c1cc(=O)c2cc(Br)ccc2[nH]1
InChIInChI=1S/C21H17BrN4O2/c22-16-6-7-18-17(10-16)20(27)11-19(25-18)21(28)23-12-14-4-1-2-5-15(14)13-26-9-3-8-24-26/h1-11H,12-13H2,(H,23,28)(H,25,27)
InChIKeyVQOLIEPUXYYBEH-UHFFFAOYSA-N
XLogP3.47
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1H-quinoline-2-carboxamide?
The IUPAC name of 6-bromo-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1H-quinoline-2-carboxamide (CID 99807558) is 6-bromo-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1H-quinoline-2-carboxamide.
What is the SMILES notation for 6-bromo-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1H-quinoline-2-carboxamide?
The canonical SMILES for 6-bromo-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1H-quinoline-2-carboxamide is O=C(NCc1ccccc1Cn1cccn1)c1cc(=O)c2cc(Br)ccc2[nH]1.
What is the InChIKey of 6-bromo-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1H-quinoline-2-carboxamide?
The InChIKey is VQOLIEPUXYYBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2/c22-16-6-7-18-17(10-16)20(27)11-19(25-18)21(28)23-12-14-4-1-2-5-15(14)13-26-9-3-8-24-26/h1-11H,12-13H2,(H,23,28)(H,25,27).
What are the key properties of 6-bromo-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1H-quinoline-2-carboxamide?
6-bromo-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1H-quinoline-2-carboxamide has a molecular weight of 437.30 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1H-quinoline-2-carboxamide is sourced from PubChem (CID 99807558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).