6-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-phenylquinoline-4-carboxamide

C23H21BrN4O — CID 5048043

IUPAC6-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-phenylquinoline-4-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12
InChIInChI=1S/C23H21BrN4O/c1-15-17(14-28(3)26-15)13-27(2)23(29)20-12-22(16-7-5-4-6-8-16)25-21-10-9-18(24)11-19(20)21/h4-12,14H,13H2,1-3H3
InChIKeyAGHSRUDOCZHHSV-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.98
Rot. Bonds4

About 6-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-phenylquinoline-4-carboxamide

6-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-phenylquinoline-4-carboxamide (PubChem CID 5048043) has the molecular formula C23H21BrN4O and a molecular weight of 449.35 g/mol. Its IUPAC name is 6-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-phenylquinoline-4-carboxamide
PubChem CID5048043
Molecular FormulaC23H21BrN4O
Molecular Weight449.35 g/mol
Exact Mass448.09
IUPAC Name6-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-phenylquinoline-4-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12
InChIInChI=1S/C23H21BrN4O/c1-15-17(14-28(3)26-15)13-27(2)23(29)20-12-22(16-7-5-4-6-8-16)25-21-10-9-18(24)11-19(20)21/h4-12,14H,13H2,1-3H3
InChIKeyAGHSRUDOCZHHSV-UHFFFAOYSA-N
XLogP4.98
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-phenylquinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-phenylquinoline-4-carboxamide (CID 5048043) is 6-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-phenylquinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-phenylquinoline-4-carboxamide is Cc1nn(C)cc1CN(C)C(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-phenylquinoline-4-carboxamide?
The InChIKey is AGHSRUDOCZHHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O/c1-15-17(14-28(3)26-15)13-27(2)23(29)20-12-22(16-7-5-4-6-8-16)25-21-10-9-18(24)11-19(20)21/h4-12,14H,13H2,1-3H3.
What are the key properties of 6-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-phenylquinoline-4-carboxamide?
6-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-phenylquinoline-4-carboxamide has a molecular weight of 449.35 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 5048043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).