N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylsulfanylethyl)prop-2-enamide

C17H21N3OS — CID 154880677

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylsulfanylethyl)prop-2-enamide
SMILESC=CC(=O)N(CCSc1ccccc1)Cc1cn(C)nc1C
InChIInChI=1S/C17H21N3OS/c1-4-17(21)20(13-15-12-19(3)18-14(15)2)10-11-22-16-8-6-5-7-9-16/h4-9,12H,1,10-11,13H2,2-3H3
InChIKeyNBOLXJYQCHGUMM-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.04
Rot. Bonds7

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylsulfanylethyl)prop-2-enamide

N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylsulfanylethyl)prop-2-enamide (PubChem CID 154880677) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylsulfanylethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylsulfanylethyl)prop-2-enamide
PubChem CID154880677
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylsulfanylethyl)prop-2-enamide
SMILESC=CC(=O)N(CCSc1ccccc1)Cc1cn(C)nc1C
InChIInChI=1S/C17H21N3OS/c1-4-17(21)20(13-15-12-19(3)18-14(15)2)10-11-22-16-8-6-5-7-9-16/h4-9,12H,1,10-11,13H2,2-3H3
InChIKeyNBOLXJYQCHGUMM-UHFFFAOYSA-N
XLogP3.04
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylsulfanylethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylsulfanylethyl)prop-2-enamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylsulfanylethyl)prop-2-enamide (CID 154880677) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylsulfanylethyl)prop-2-enamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylsulfanylethyl)prop-2-enamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylsulfanylethyl)prop-2-enamide is C=CC(=O)N(CCSc1ccccc1)Cc1cn(C)nc1C.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylsulfanylethyl)prop-2-enamide?
The InChIKey is NBOLXJYQCHGUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-4-17(21)20(13-15-12-19(3)18-14(15)2)10-11-22-16-8-6-5-7-9-16/h4-9,12H,1,10-11,13H2,2-3H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylsulfanylethyl)prop-2-enamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylsulfanylethyl)prop-2-enamide has a molecular weight of 315.44 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-phenylsulfanylethyl)prop-2-enamide is sourced from PubChem (CID 154880677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).