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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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).