[4-(4-formyl-1,3-thiazol-2-yl)pyrazol-1-yl]methyl pyrrolidine-2-carboxylate

C13H14N4O3S — CID 164917586

IUPAC[4-(4-formyl-1,3-thiazol-2-yl)pyrazol-1-yl]methyl pyrrolidine-2-carboxylate
SMILESO=Cc1csc(-c2cnn(COC(=O)C3CCCN3)c2)n1
InChIInChI=1S/C13H14N4O3S/c18-6-10-7-21-12(16-10)9-4-15-17(5-9)8-20-13(19)11-2-1-3-14-11/h4-7,11,14H,1-3,8H2
InChIKeyWKCVXOWGXMNSPU-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.07
Rot. Bonds5

About [4-(4-formyl-1,3-thiazol-2-yl)pyrazol-1-yl]methyl pyrrolidine-2-carboxylate

[4-(4-formyl-1,3-thiazol-2-yl)pyrazol-1-yl]methyl pyrrolidine-2-carboxylate (PubChem CID 164917586) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is [4-(4-formyl-1,3-thiazol-2-yl)pyrazol-1-yl]methyl pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-(4-formyl-1,3-thiazol-2-yl)pyrazol-1-yl]methyl pyrrolidine-2-carboxylate
PubChem CID164917586
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name[4-(4-formyl-1,3-thiazol-2-yl)pyrazol-1-yl]methyl pyrrolidine-2-carboxylate
SMILESO=Cc1csc(-c2cnn(COC(=O)C3CCCN3)c2)n1
InChIInChI=1S/C13H14N4O3S/c18-6-10-7-21-12(16-10)9-4-15-17(5-9)8-20-13(19)11-2-1-3-14-11/h4-7,11,14H,1-3,8H2
InChIKeyWKCVXOWGXMNSPU-UHFFFAOYSA-N
XLogP1.07
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbaldehyde
CID 155782839
2-(1-ethylpyrazol-4-yl)-1,3-thiazole-4-carbaldehyde
CID 103570317
chloromethyl pyrrolidine-2-carboxylate
CID 68787302
butanal;3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)-N-methylpyrazol-4-amine;formic acid;2-[1-(methoxymethyl)pyrazol-4-yl]-1,3-thiazole-4-carbaldehyde
CID 155782838
2-formamidoethyl pyrrolidine-2-carboxylate
CID 123750935
2-trimethylsilylethyl (2S)-pyrrolidine-2-carboxylate
CID 15338392
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138
thiophen-2-ylmethyl (2R)-pyrrolidine-2-carboxylate
CID 78923175
2-cyclobutylethyl (2S)-pyrrolidine-2-carboxylate
CID 106202899
methyl 2-[(pyrrolidine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylate
CID 110461420
[4-[4-[1-[[1-cyclohexyl-3-(3,6-difluoro-2-pyridinyl)pyrazol-4-yl]amino]ethenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 3-aminobutanoate;ethanol;formic acid
CID 156646229
(2S)-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolidine-2-carboxamide
CID 61179722

Frequently Asked Questions

What is the IUPAC name of [4-(4-formyl-1,3-thiazol-2-yl)pyrazol-1-yl]methyl pyrrolidine-2-carboxylate?
The IUPAC name of [4-(4-formyl-1,3-thiazol-2-yl)pyrazol-1-yl]methyl pyrrolidine-2-carboxylate (CID 164917586) is [4-(4-formyl-1,3-thiazol-2-yl)pyrazol-1-yl]methyl pyrrolidine-2-carboxylate.
What is the SMILES notation for [4-(4-formyl-1,3-thiazol-2-yl)pyrazol-1-yl]methyl pyrrolidine-2-carboxylate?
The canonical SMILES for [4-(4-formyl-1,3-thiazol-2-yl)pyrazol-1-yl]methyl pyrrolidine-2-carboxylate is O=Cc1csc(-c2cnn(COC(=O)C3CCCN3)c2)n1.
What is the InChIKey of [4-(4-formyl-1,3-thiazol-2-yl)pyrazol-1-yl]methyl pyrrolidine-2-carboxylate?
The InChIKey is WKCVXOWGXMNSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c18-6-10-7-21-12(16-10)9-4-15-17(5-9)8-20-13(19)11-2-1-3-14-11/h4-7,11,14H,1-3,8H2.
What are the key properties of [4-(4-formyl-1,3-thiazol-2-yl)pyrazol-1-yl]methyl pyrrolidine-2-carboxylate?
[4-(4-formyl-1,3-thiazol-2-yl)pyrazol-1-yl]methyl pyrrolidine-2-carboxylate has a molecular weight of 306.35 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-formyl-1,3-thiazol-2-yl)pyrazol-1-yl]methyl pyrrolidine-2-carboxylate is sourced from PubChem (CID 164917586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).