N-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide

C21H21N3O2S — CID 9209621

IUPACN-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C21H21N3O2S/c1-14-21(15(2)24(23-14)19-10-5-4-6-11-19)27-13-20(26)22-18-9-7-8-17(12-18)16(3)25/h4-12H,13H2,1-3H3,(H,22,26)
InChIKeyAEQAVIXFXYTCTO-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.42
Rot. Bonds6

About N-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide

N-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide (PubChem CID 9209621) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
PubChem CID9209621
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C21H21N3O2S/c1-14-21(15(2)24(23-14)19-10-5-4-6-11-19)27-13-20(26)22-18-9-7-8-17(12-18)16(3)25/h4-12H,13H2,1-3H3,(H,22,26)
InChIKeyAEQAVIXFXYTCTO-UHFFFAOYSA-N
XLogP4.42
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994431
N-(2,5-dimethylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
CID 9034224
N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
CID 9260919
N-(2-chlorophenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
CID 9032028
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(propanoylamino)benzamide
CID 21369239
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913301
methyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate
CID 34067313
N-(3-acetylphenyl)-2-(phenylcarbamoylamino)acetamide
CID 18160954
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 17497756
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-phenylsulfanylacetamide
CID 78762299
N-(3-acetylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568552
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 9226832

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide?
The IUPAC name of N-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide (CID 9209621) is N-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide is CC(=O)c1cccc(NC(=O)CSc2c(C)nn(-c3ccccc3)c2C)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide?
The InChIKey is AEQAVIXFXYTCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-21(15(2)24(23-14)19-10-5-4-6-11-19)27-13-20(26)22-18-9-7-8-17(12-18)16(3)25/h4-12H,13H2,1-3H3,(H,22,26).
What are the key properties of N-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide?
N-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide has a molecular weight of 379.49 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide is sourced from PubChem (CID 9209621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).