2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide

C23H18BrN5O — CID 118171425

IUPAC2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
SMILESCc1nn(Cc2ccc(C#N)cc2)c(C)c1NC(=O)c1cc(Br)nc2ccccc12
InChIInChI=1S/C23H18BrN5O/c1-14-22(15(2)29(28-14)13-17-9-7-16(12-25)8-10-17)27-23(30)19-11-21(24)26-20-6-4-3-5-18(19)20/h3-11H,13H2,1-2H3,(H,27,30)
InChIKeyRKZYUHBKSOQOPX-UHFFFAOYSA-N
MW460.34 g/mol
LogP4.98
Rot. Bonds4

About 2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide

2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide (PubChem CID 118171425) has the molecular formula C23H18BrN5O and a molecular weight of 460.34 g/mol. Its IUPAC name is 2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
PubChem CID118171425
Molecular FormulaC23H18BrN5O
Molecular Weight460.34 g/mol
Exact Mass459.07
IUPAC Name2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
SMILESCc1nn(Cc2ccc(C#N)cc2)c(C)c1NC(=O)c1cc(Br)nc2ccccc12
InChIInChI=1S/C23H18BrN5O/c1-14-22(15(2)29(28-14)13-17-9-7-16(12-25)8-10-17)27-23(30)19-11-21(24)26-20-6-4-3-5-18(19)20/h3-11H,13H2,1-2H3,(H,27,30)
InChIKeyRKZYUHBKSOQOPX-UHFFFAOYSA-N
XLogP4.98
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(methylsulfonimidoyl)quinoline-4-carboxamide
CID 118170913
4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide
CID 118191426
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide
CID 1236021
2-N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171849
4-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191373
4-N-[1-[(4-acetylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 140770531
4-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118191390
N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide
CID 118171295
3-cyano-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylquinoline-4-carboxamide
CID 118172282
2-N-[1-[2-(4-cyanophenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118172475
6-bromo-N-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171017
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-6-bromo-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171129

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide?
The IUPAC name of 2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide (CID 118171425) is 2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide.
What is the SMILES notation for 2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide?
The canonical SMILES for 2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide is Cc1nn(Cc2ccc(C#N)cc2)c(C)c1NC(=O)c1cc(Br)nc2ccccc12.
What is the InChIKey of 2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide?
The InChIKey is RKZYUHBKSOQOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN5O/c1-14-22(15(2)29(28-14)13-17-9-7-16(12-25)8-10-17)27-23(30)19-11-21(24)26-20-6-4-3-5-18(19)20/h3-11H,13H2,1-2H3,(H,27,30).
What are the key properties of 2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide?
2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide has a molecular weight of 460.34 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide is sourced from PubChem (CID 118171425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).