3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylpropanamide

C21H29N3O2S — CID 131903162

IUPAC3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylpropanamide
SMILESCSc1cccc(CN(C(=O)CCn2nc(C)c(C(C)=O)c2C)C(C)C)c1
InChIInChI=1S/C21H29N3O2S/c1-14(2)23(13-18-8-7-9-19(12-18)27-6)20(26)10-11-24-16(4)21(17(5)25)15(3)22-24/h7-9,12,14H,10-11,13H2,1-6H3
InChIKeyXNELXDAHPHFHGE-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.25
Rot. Bonds8

About 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylpropanamide

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylpropanamide (PubChem CID 131903162) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylpropanamide
PubChem CID131903162
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylpropanamide
SMILESCSc1cccc(CN(C(=O)CCn2nc(C)c(C(C)=O)c2C)C(C)C)c1
InChIInChI=1S/C21H29N3O2S/c1-14(2)23(13-18-8-7-9-19(12-18)27-6)20(26)10-11-24-16(4)21(17(5)25)15(3)22-24/h7-9,12,14H,10-11,13H2,1-6H3
InChIKeyXNELXDAHPHFHGE-UHFFFAOYSA-N
XLogP4.25
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]ethanone
CID 55110817
1-[1-methyl-5-[[(3-methylsulfanylphenyl)methyl-propan-2-ylamino]methyl]pyrrol-3-yl]ethanone
CID 131901298
N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-[(3R)-pyrrolidin-3-yl]acetamide
CID 99947871
N-[(3-methylsulfanylphenyl)methyl]-2-(4-oxoquinolin-1-yl)-N-propan-2-ylacetamide
CID 131905415
3-amino-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 156609275
1-[1-[(3,5-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 62726881
cis-(1S,2R)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 131892049
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(2-ethylsulfanylphenyl)propanamide
CID 131931054
1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone
CID 62727449
3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 125436067
3-[3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 122557239
2-methoxy-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 77080521

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylpropanamide (CID 131903162) is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylpropanamide is CSc1cccc(CN(C(=O)CCn2nc(C)c(C(C)=O)c2C)C(C)C)c1.
What is the InChIKey of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylpropanamide?
The InChIKey is XNELXDAHPHFHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-14(2)23(13-18-8-7-9-19(12-18)27-6)20(26)10-11-24-16(4)21(17(5)25)15(3)22-24/h7-9,12,14H,10-11,13H2,1-6H3.
What are the key properties of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylpropanamide?
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylpropanamide has a molecular weight of 387.55 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(3-methylsulfanylphenyl)methyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 131903162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).