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

C22H25N3O2S — CID 23801450

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylbutanamide
SMILESCCC(Sc1ccc(C)cc1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H25N3O2S/c1-5-19(28-18-13-11-15(2)12-14-18)21(26)23-20-16(3)24(4)25(22(20)27)17-9-7-6-8-10-17/h6-14,19H,5H2,1-4H3,(H,23,26)
InChIKeyGREWBYIHBWCUDV-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.30
Rot. Bonds6

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

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylbutanamide (PubChem CID 23801450) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylbutanamide
PubChem CID23801450
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylbutanamide
SMILESCCC(Sc1ccc(C)cc1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H25N3O2S/c1-5-19(28-18-13-11-15(2)12-14-18)21(26)23-20-16(3)24(4)25(22(20)27)17-9-7-6-8-10-17/h6-14,19H,5H2,1-4H3,(H,23,26)
InChIKeyGREWBYIHBWCUDV-UHFFFAOYSA-N
XLogP4.30
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.30
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)sulfanylbutanamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylbutanamide (CID 23801450) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylbutanamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylbutanamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylbutanamide is CCC(Sc1ccc(C)cc1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylbutanamide?
The InChIKey is GREWBYIHBWCUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-5-19(28-18-13-11-15(2)12-14-18)21(26)23-20-16(3)24(4)25(22(20)27)17-9-7-6-8-10-17/h6-14,19H,5H2,1-4H3,(H,23,26).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylbutanamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylbutanamide has a molecular weight of 395.53 g/mol, XLogP of 4.30, 6 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)sulfanylbutanamide is sourced from PubChem (CID 23801450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).