N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylpropanamide

C21H23N3O2S — CID 2948031

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H23N3O2S/c1-14-10-12-18(13-11-14)27-16(3)20(25)22-19-15(2)23(4)24(21(19)26)17-8-6-5-7-9-17/h5-13,16H,1-4H3,(H,22,25)
InChIKeyVVBUNYTZYDAZMG-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.91
Rot. Bonds5

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylpropanamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylpropanamide (PubChem CID 2948031) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylpropanamide
PubChem CID2948031
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H23N3O2S/c1-14-10-12-18(13-11-14)27-16(3)20(25)22-19-15(2)23(4)24(21(19)26)17-8-6-5-7-9-17/h5-13,16H,1-4H3,(H,22,25)
InChIKeyVVBUNYTZYDAZMG-UHFFFAOYSA-N
XLogP3.91
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylpropanamide (CID 2948031) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is VVBUNYTZYDAZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14-10-12-18(13-11-14)27-16(3)20(25)22-19-15(2)23(4)24(21(19)26)17-8-6-5-7-9-17/h5-13,16H,1-4H3,(H,22,25).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylpropanamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 381.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 2948031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).