[2-(dimethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate

C17H21N3O3S — CID 8944764

IUPAC[2-(dimethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
SMILESCc1nn(-c2ccccc2)c(C)c1SCC(=O)OCC(=O)N(C)C
InChIInChI=1S/C17H21N3O3S/c1-12-17(24-11-16(22)23-10-15(21)19(3)4)13(2)20(18-12)14-8-6-5-7-9-14/h5-9H,10-11H2,1-4H3
InChIKeyOJNFNXHFNKLKPZ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.21
Rot. Bonds6

About [2-(dimethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate

[2-(dimethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate (PubChem CID 8944764) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
PubChem CID8944764
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
SMILESCc1nn(-c2ccccc2)c(C)c1SCC(=O)OCC(=O)N(C)C
InChIInChI=1S/C17H21N3O3S/c1-12-17(24-11-16(22)23-10-15(21)19(3)4)13(2)20(18-12)14-8-6-5-7-9-14/h5-9H,10-11H2,1-4H3
InChIKeyOJNFNXHFNKLKPZ-UHFFFAOYSA-N
XLogP2.21
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944715
[2-(4-fluoroanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944645
(5-phenyl-1,2-oxazol-3-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944973
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628994
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944947
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944833
ethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate
CID 63834938
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354810
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629942
N-(2-chlorophenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetamide
CID 9032028
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 3668798
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557103

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate (CID 8944764) is [2-(dimethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate is Cc1nn(-c2ccccc2)c(C)c1SCC(=O)OCC(=O)N(C)C.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
The InChIKey is OJNFNXHFNKLKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12-17(24-11-16(22)23-10-15(21)19(3)4)13(2)20(18-12)14-8-6-5-7-9-14/h5-9H,10-11H2,1-4H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate?
[2-(dimethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate has a molecular weight of 347.44 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate is sourced from PubChem (CID 8944764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).