[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-cyclopropylthiophene-2-carboxylate

C16H19N3O3S — CID 71936421

IUPAC[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-cyclopropylthiophene-2-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1sccc1C1CC1
InChIInChI=1S/C16H19N3O3S/c1-9-14(10(2)19(3)18-9)17-13(20)8-22-16(21)15-12(6-7-23-15)11-4-5-11/h6-7,11H,4-5,8H2,1-3H3,(H,17,20)
InChIKeyDKKFJBNYHKADRN-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.77
Rot. Bonds5

About [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-cyclopropylthiophene-2-carboxylate

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-cyclopropylthiophene-2-carboxylate (PubChem CID 71936421) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-cyclopropylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-cyclopropylthiophene-2-carboxylate
PubChem CID71936421
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-cyclopropylthiophene-2-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1sccc1C1CC1
InChIInChI=1S/C16H19N3O3S/c1-9-14(10(2)19(3)18-9)17-13(20)8-22-16(21)15-12(6-7-23-15)11-4-5-11/h6-7,11H,4-5,8H2,1-3H3,(H,17,20)
InChIKeyDKKFJBNYHKADRN-UHFFFAOYSA-N
XLogP2.77
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-cyclopropylthiophene-2-carboxylate with MolForge

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Related Compounds

[2-Oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8233149
[2-Oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(trifluoromethylsulfanyl)benzoate
CID 8264204
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(trifluoromethylsulfanyl)benzoate
CID 8264226
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(trifluoromethylsulfanyl)benzoate
CID 8264228
[2-Oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 8602120
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(difluoromethylsulfanyl)benzoate
CID 8934749
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(difluoromethylsulfanyl)benzoate
CID 8934754
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 8934989
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 8934992
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8945064
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 8950485
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 8950487

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-cyclopropylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-cyclopropylthiophene-2-carboxylate (CID 71936421) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-cyclopropylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-cyclopropylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-cyclopropylthiophene-2-carboxylate is Cc1nn(C)c(C)c1NC(=O)COC(=O)c1sccc1C1CC1.
What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-cyclopropylthiophene-2-carboxylate?
The InChIKey is DKKFJBNYHKADRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-9-14(10(2)19(3)18-9)17-13(20)8-22-16(21)15-12(6-7-23-15)11-4-5-11/h6-7,11H,4-5,8H2,1-3H3,(H,17,20).
What are the key properties of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-cyclopropylthiophene-2-carboxylate?
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-cyclopropylthiophene-2-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-cyclopropylthiophene-2-carboxylate is sourced from PubChem (CID 71936421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).