N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C19H20N4OS — CID 46476246

IUPACN-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCc1cc(C)n(-c2ccc(CCNC(=O)c3ccc[nH]c3=S)cc2)n1
InChIInChI=1S/C19H20N4OS/c1-13-12-14(2)23(22-13)16-7-5-15(6-8-16)9-11-20-18(24)17-4-3-10-21-19(17)25/h3-8,10,12H,9,11H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyLDLGDFHXQWVBAJ-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.52
Rot. Bonds5

About N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 46476246) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID46476246
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC NameN-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCc1cc(C)n(-c2ccc(CCNC(=O)c3ccc[nH]c3=S)cc2)n1
InChIInChI=1S/C19H20N4OS/c1-13-12-14(2)23(22-13)16-7-5-15(6-8-16)9-11-20-18(24)17-4-3-10-21-19(17)25/h3-8,10,12H,9,11H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyLDLGDFHXQWVBAJ-UHFFFAOYSA-N
XLogP3.52
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-3-oxopropyl]-2-methylbenzamide
CID 46476253
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
CID 46476583
4-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 41412823
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 55707242
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-phenoxypyridine-3-carboxamide
CID 55723951
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 55707132
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
CID 55707293
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 46466291
3-(2-chlorophenyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propanamide
CID 55707001
2-(difluoromethyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 56561065
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 55723880
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 46476584

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 46476246) is N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is Cc1cc(C)n(-c2ccc(CCNC(=O)c3ccc[nH]c3=S)cc2)n1.
What is the InChIKey of N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is LDLGDFHXQWVBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-13-12-14(2)23(22-13)16-7-5-15(6-8-16)9-11-20-18(24)17-4-3-10-21-19(17)25/h3-8,10,12H,9,11H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 46476246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).