[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate

C15H17N3O5S — CID 41163193

IUPAC[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCc1cc(NC(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)n(C)n1
InChIInChI=1S/C15H17N3O5S/c1-10-7-13(18(2)17-10)16-14(19)9-23-15(20)11-5-4-6-12(8-11)24(3,21)22/h4-8H,9H2,1-3H3,(H,16,19)
InChIKeyWOAUIXBOXKBDGP-UHFFFAOYSA-N
MW351.38 g/mol
LogP0.93
Rot. Bonds5

About [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate

[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate (PubChem CID 41163193) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate
PubChem CID41163193
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCc1cc(NC(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)n(C)n1
InChIInChI=1S/C15H17N3O5S/c1-10-7-13(18(2)17-10)16-14(19)9-23-15(20)11-5-4-6-12(8-11)24(3,21)22/h4-8H,9H2,1-3H3,(H,16,19)
InChIKeyWOAUIXBOXKBDGP-UHFFFAOYSA-N
XLogP0.93
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18127908
[2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528487
[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528821
[2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528542
[2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528834
[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 41163177
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528831
[2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528872
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18081812
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 41161348
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 55468355
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55998475

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate?
The IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate (CID 41163193) is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate?
The canonical SMILES for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate is Cc1cc(NC(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)n(C)n1.
What is the InChIKey of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate?
The InChIKey is WOAUIXBOXKBDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-10-7-13(18(2)17-10)16-14(19)9-23-15(20)11-5-4-6-12(8-11)24(3,21)22/h4-8H,9H2,1-3H3,(H,16,19).
What are the key properties of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate?
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate has a molecular weight of 351.38 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 41163193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).