5-bromo-6-methyl-1-(1-methylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide

C20H21BrN6O2S — CID 144576971

IUPAC5-bromo-6-methyl-1-(1-methylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide
SMILESCSc1ccc(CNC(=O)c2cn(-c3cnn(C)c3)c(C)c(Br)c2=O)cc1.N#CN
InChIInChI=1S/C19H19BrN4O2S.CH2N2/c1-12-17(20)18(25)16(11-24(12)14-9-22-23(2)10-14)19(26)21-8-13-4-6-15(27-3)7-5-13;2-1-3/h4-7,9-11H,8H2,1-3H3,(H,21,26);2H2
InChIKeyAFCRVSMITAXPSU-UHFFFAOYSA-N
MW489.40 g/mol
LogP2.72
Rot. Bonds5

About 5-bromo-6-methyl-1-(1-methylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide

5-bromo-6-methyl-1-(1-methylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide (PubChem CID 144576971) has the molecular formula C20H21BrN6O2S and a molecular weight of 489.40 g/mol. Its IUPAC name is 5-bromo-6-methyl-1-(1-methylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide.

Molecular Properties

Compound Name5-bromo-6-methyl-1-(1-methylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide
PubChem CID144576971
Molecular FormulaC20H21BrN6O2S
Molecular Weight489.40 g/mol
Exact Mass488.06
IUPAC Name5-bromo-6-methyl-1-(1-methylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide
SMILESCSc1ccc(CNC(=O)c2cn(-c3cnn(C)c3)c(C)c(Br)c2=O)cc1.N#CN
InChIInChI=1S/C19H19BrN4O2S.CH2N2/c1-12-17(20)18(25)16(11-24(12)14-9-22-23(2)10-14)19(26)21-8-13-4-6-15(27-3)7-5-13;2-1-3/h4-7,9-11H,8H2,1-3H3,(H,21,26);2H2
InChIKeyAFCRVSMITAXPSU-UHFFFAOYSA-N
XLogP2.72
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide
CID 144576966
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide
CID 19292310
2,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrimidine-5-carboxamide
CID 53080175
5-bromo-N-[[4-[(cyanoamino)-methylidene-oxo-λ6-sulfanyl]phenyl]methyl]-1-(3,4-dimethyl-1,2-oxazol-5-yl)-6-methyl-4-oxopyridine-3-carboxamide
CID 123238656
N-[(4-methylsulfanylphenyl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 53167923
N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 47161871
N-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanylbenzamide
CID 110483761
2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47364485
2-methyl-5-methylsulfanyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 30832353
1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162947
5-bromo-N-[(1-methylpyrazol-4-yl)methyl]furan-2-carboxamide
CID 39891817
1-methyl-4-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrazole-5-carboxylic acid
CID 19623851

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-1-(1-methylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide?
The IUPAC name of 5-bromo-6-methyl-1-(1-methylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide (CID 144576971) is 5-bromo-6-methyl-1-(1-methylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide.
What is the SMILES notation for 5-bromo-6-methyl-1-(1-methylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide?
The canonical SMILES for 5-bromo-6-methyl-1-(1-methylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide is CSc1ccc(CNC(=O)c2cn(-c3cnn(C)c3)c(C)c(Br)c2=O)cc1.N#CN.
What is the InChIKey of 5-bromo-6-methyl-1-(1-methylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide?
The InChIKey is AFCRVSMITAXPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2S.CH2N2/c1-12-17(20)18(25)16(11-24(12)14-9-22-23(2)10-14)19(26)21-8-13-4-6-15(27-3)7-5-13;2-1-3/h4-7,9-11H,8H2,1-3H3,(H,21,26);2H2.
What are the key properties of 5-bromo-6-methyl-1-(1-methylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide?
5-bromo-6-methyl-1-(1-methylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide has a molecular weight of 489.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-1-(1-methylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]-4-oxopyridine-3-carboxamide;cyanamide is sourced from PubChem (CID 144576971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).