methyl 2-(5-amino-4-formyl-3-thiophen-2-ylpyrazol-1-yl)butanoate

C13H15N3O3S — CID 82360625

IUPACmethyl 2-(5-amino-4-formyl-3-thiophen-2-ylpyrazol-1-yl)butanoate
SMILESCCC(C(=O)OC)n1nc(-c2cccs2)c(C=O)c1N
InChIInChI=1S/C13H15N3O3S/c1-3-9(13(18)19-2)16-12(14)8(7-17)11(15-16)10-5-4-6-20-10/h4-7,9H,3,14H2,1-2H3
InChIKeyWAFNASSDQRTKDE-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.13
Rot. Bonds5

About methyl 2-(5-amino-4-formyl-3-thiophen-2-ylpyrazol-1-yl)butanoate

methyl 2-(5-amino-4-formyl-3-thiophen-2-ylpyrazol-1-yl)butanoate (PubChem CID 82360625) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is methyl 2-(5-amino-4-formyl-3-thiophen-2-ylpyrazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(5-amino-4-formyl-3-thiophen-2-ylpyrazol-1-yl)butanoate
PubChem CID82360625
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Namemethyl 2-(5-amino-4-formyl-3-thiophen-2-ylpyrazol-1-yl)butanoate
SMILESCCC(C(=O)OC)n1nc(-c2cccs2)c(C=O)c1N
InChIInChI=1S/C13H15N3O3S/c1-3-9(13(18)19-2)16-12(14)8(7-17)11(15-16)10-5-4-6-20-10/h4-7,9H,3,14H2,1-2H3
InChIKeyWAFNASSDQRTKDE-UHFFFAOYSA-N
XLogP2.13
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-formyl-3-thiophen-2-ylpyrazol-1-yl)acetate
CID 121213555
methyl 3-amino-6-thiophen-2-ylpyridine-2-carboxylate
CID 167489425
ethyl 5-hydroxy-3-oxo-2-pentan-2-yl-6-thiophen-2-ylpyridazine-4-carboxylate
CID 54693622
tert-butyl 4-amino-5-ethyl-3-thiophen-2-ylpyrazole-1-carboxylate
CID 42685560
ethyl 2-(2-thiophen-2-ylimidazol-1-yl)butanoate
CID 64662267
dimethyl 2-azido-5-(5-thiophen-2-yltetrazol-2-yl)hexanedioate
CID 11314541
methyl 2-(5-amino-3-thiophen-2-ylpyrazol-1-yl)acetate
CID 121214175
ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2816186
(2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide
CID 25465268
methyl 2-[(4-ethoxyphenyl)methyl]-3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]propanoate
CID 75450537
methyl (2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
CID 41075426
(2R)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(4-ethoxyphenyl)propanamide
CID 51595694

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-amino-4-formyl-3-thiophen-2-ylpyrazol-1-yl)butanoate?
The IUPAC name of methyl 2-(5-amino-4-formyl-3-thiophen-2-ylpyrazol-1-yl)butanoate (CID 82360625) is methyl 2-(5-amino-4-formyl-3-thiophen-2-ylpyrazol-1-yl)butanoate.
What is the SMILES notation for methyl 2-(5-amino-4-formyl-3-thiophen-2-ylpyrazol-1-yl)butanoate?
The canonical SMILES for methyl 2-(5-amino-4-formyl-3-thiophen-2-ylpyrazol-1-yl)butanoate is CCC(C(=O)OC)n1nc(-c2cccs2)c(C=O)c1N.
What is the InChIKey of methyl 2-(5-amino-4-formyl-3-thiophen-2-ylpyrazol-1-yl)butanoate?
The InChIKey is WAFNASSDQRTKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-9(13(18)19-2)16-12(14)8(7-17)11(15-16)10-5-4-6-20-10/h4-7,9H,3,14H2,1-2H3.
What are the key properties of methyl 2-(5-amino-4-formyl-3-thiophen-2-ylpyrazol-1-yl)butanoate?
methyl 2-(5-amino-4-formyl-3-thiophen-2-ylpyrazol-1-yl)butanoate has a molecular weight of 293.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-amino-4-formyl-3-thiophen-2-ylpyrazol-1-yl)butanoate is sourced from PubChem (CID 82360625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).