3-methyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1-pyridin-3-ylpyrazole-4-carboxamide

C18H17N5OS — CID 71581745

IUPAC3-methyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1-pyridin-3-ylpyrazole-4-carboxamide
SMILESCSc1ccc(/C=N/NC(=O)c2cn(-c3cccnc3)nc2C)cc1
InChIInChI=1S/C18H17N5OS/c1-13-17(12-23(22-13)15-4-3-9-19-11-15)18(24)21-20-10-14-5-7-16(25-2)8-6-14/h3-12H,1-2H3,(H,21,24)/b20-10+
InChIKeyVDXXBMSNOLZQBT-KEBDBYFISA-N
MW351.44 g/mol
LogP3.06
Rot. Bonds5

About 3-methyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1-pyridin-3-ylpyrazole-4-carboxamide

3-methyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1-pyridin-3-ylpyrazole-4-carboxamide (PubChem CID 71581745) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 3-methyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1-pyridin-3-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1-pyridin-3-ylpyrazole-4-carboxamide
PubChem CID71581745
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name3-methyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1-pyridin-3-ylpyrazole-4-carboxamide
SMILESCSc1ccc(/C=N/NC(=O)c2cn(-c3cccnc3)nc2C)cc1
InChIInChI=1S/C18H17N5OS/c1-13-17(12-23(22-13)15-4-3-9-19-11-15)18(24)21-20-10-14-5-7-16(25-2)8-6-14/h3-12H,1-2H3,(H,21,24)/b20-10+
InChIKeyVDXXBMSNOLZQBT-KEBDBYFISA-N
XLogP3.06
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]furan-3-carboxamide
CID 5412695
1-(4-bromophenyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]pyrazole-4-carboxamide
CID 11697329
4-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 913551
1-phenyl-N-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-3-pyridin-3-ylpyrazole-4-carboxamide
CID 2319199
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]thiophene-2-carboxamide
CID 6878439
4-bromo-1,3-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide
CID 6873360
N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)acetamide
CID 144831982
3-methyl-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 5417741
N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]pyridine-3-carboxamide
CID 126111355
3-ethyl-1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 67456871
3,4-dimethyl-N-[(4-methylsulfanylphenyl)methylideneamino]benzamide
CID 841000
4-chloro-1,3-dimethyl-N-[(Z)-pyridin-3-ylmethylideneamino]pyrazole-5-carboxamide
CID 5410829

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1-pyridin-3-ylpyrazole-4-carboxamide?
The IUPAC name of 3-methyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1-pyridin-3-ylpyrazole-4-carboxamide (CID 71581745) is 3-methyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1-pyridin-3-ylpyrazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1-pyridin-3-ylpyrazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1-pyridin-3-ylpyrazole-4-carboxamide is CSc1ccc(/C=N/NC(=O)c2cn(-c3cccnc3)nc2C)cc1.
What is the InChIKey of 3-methyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1-pyridin-3-ylpyrazole-4-carboxamide?
The InChIKey is VDXXBMSNOLZQBT-KEBDBYFISA-N. The full InChI is InChI=1S/C18H17N5OS/c1-13-17(12-23(22-13)15-4-3-9-19-11-15)18(24)21-20-10-14-5-7-16(25-2)8-6-14/h3-12H,1-2H3,(H,21,24)/b20-10+.
What are the key properties of 3-methyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1-pyridin-3-ylpyrazole-4-carboxamide?
3-methyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1-pyridin-3-ylpyrazole-4-carboxamide has a molecular weight of 351.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1-pyridin-3-ylpyrazole-4-carboxamide is sourced from PubChem (CID 71581745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).