2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide

C16H18Cl2N4O3S — CID 39974928

IUPAC2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(Cl)c(CC(=O)Nc2cc(C)nn2[C@@H]2CCS(=O)(=O)C2)c(Cl)n1
InChIInChI=1S/C16H18Cl2N4O3S/c1-9-5-13(17)12(16(18)19-9)7-15(23)20-14-6-10(2)21-22(14)11-3-4-26(24,25)8-11/h5-6,11H,3-4,7-8H2,1-2H3,(H,20,23)/t11-/m1/s1
InChIKeyMUOYHWDKWRNSDV-LLVKDONJSA-N
MW417.32 g/mol
LogP2.74
Rot. Bonds4

About 2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide

2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide (PubChem CID 39974928) has the molecular formula C16H18Cl2N4O3S and a molecular weight of 417.32 g/mol. Its IUPAC name is 2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
PubChem CID39974928
Molecular FormulaC16H18Cl2N4O3S
Molecular Weight417.32 g/mol
Exact Mass416.05
IUPAC Name2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(Cl)c(CC(=O)Nc2cc(C)nn2[C@@H]2CCS(=O)(=O)C2)c(Cl)n1
InChIInChI=1S/C16H18Cl2N4O3S/c1-9-5-13(17)12(16(18)19-9)7-15(23)20-14-6-10(2)21-22(14)11-3-4-26(24,25)8-11/h5-6,11H,3-4,7-8H2,1-2H3,(H,20,23)/t11-/m1/s1
InChIKeyMUOYHWDKWRNSDV-LLVKDONJSA-N
XLogP2.74
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 78805795
2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 45283901
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 55560857
2-(3-chloro-4-fluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 138999548
N-[(2,6-dichlorophenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 97004040
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-indol-1-ylacetamide
CID 52521217
2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide
CID 51194438
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 27543096
2-(dibenzylamino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 75864752
[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 18292356
2-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55560320

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide (CID 39974928) is 2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide is Cc1cc(Cl)c(CC(=O)Nc2cc(C)nn2[C@@H]2CCS(=O)(=O)C2)c(Cl)n1.
What is the InChIKey of 2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide?
The InChIKey is MUOYHWDKWRNSDV-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18Cl2N4O3S/c1-9-5-13(17)12(16(18)19-9)7-15(23)20-14-6-10(2)21-22(14)11-3-4-26(24,25)8-11/h5-6,11H,3-4,7-8H2,1-2H3,(H,20,23)/t11-/m1/s1.
What are the key properties of 2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide?
2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide has a molecular weight of 417.32 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 39974928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).