6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide

C23H21BrN4O — CID 995088

IUPAC6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3cnn(C)c3C)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C23H21BrN4O/c1-14-4-6-16(7-5-14)22-11-20(19-10-18(24)8-9-21(19)27-22)23(29)25-12-17-13-26-28(3)15(17)2/h4-11,13H,12H2,1-3H3,(H,25,29)
InChIKeyVTQQTXFUFIHJAN-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.94
Rot. Bonds4

About 6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide

6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide (PubChem CID 995088) has the molecular formula C23H21BrN4O and a molecular weight of 449.35 g/mol. Its IUPAC name is 6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide
PubChem CID995088
Molecular FormulaC23H21BrN4O
Molecular Weight449.35 g/mol
Exact Mass448.09
IUPAC Name6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3cnn(C)c3C)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C23H21BrN4O/c1-14-4-6-16(7-5-14)22-11-20(19-10-18(24)8-9-21(19)27-22)23(29)25-12-17-13-26-28(3)15(17)2/h4-11,13H,12H2,1-3H3,(H,25,29)
InChIKeyVTQQTXFUFIHJAN-UHFFFAOYSA-N
XLogP4.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide (CID 995088) is 6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide is Cc1ccc(-c2cc(C(=O)NCc3cnn(C)c3C)c3cc(Br)ccc3n2)cc1.
What is the InChIKey of 6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
The InChIKey is VTQQTXFUFIHJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O/c1-14-4-6-16(7-5-14)22-11-20(19-10-18(24)8-9-21(19)27-22)23(29)25-12-17-13-26-28(3)15(17)2/h4-11,13H,12H2,1-3H3,(H,25,29).
What are the key properties of 6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide?
6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide has a molecular weight of 449.35 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 995088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).