ethyl 2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

C15H20N4O2S — CID 99834633

IUPACethyl 2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H]2CCCN2Cc2cnn(C)c2)n1
InChIInChI=1S/C15H20N4O2S/c1-3-21-15(20)12-10-22-14(17-12)13-5-4-6-19(13)9-11-7-16-18(2)8-11/h7-8,10,13H,3-6,9H2,1-2H3/t13-/m1/s1
InChIKeySHCKWCZDBKFNHO-CYBMUJFWSA-N
MW320.42 g/mol
LogP2.39
Rot. Bonds5

About ethyl 2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 99834633) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is ethyl 2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID99834633
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Nameethyl 2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H]2CCCN2Cc2cnn(C)c2)n1
InChIInChI=1S/C15H20N4O2S/c1-3-21-15(20)12-10-22-14(17-12)13-5-4-6-19(13)9-11-7-16-18(2)8-11/h7-8,10,13H,3-6,9H2,1-2H3/t13-/m1/s1
InChIKeySHCKWCZDBKFNHO-CYBMUJFWSA-N
XLogP2.39
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(2R)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 99834635
ethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 120905450
ethyl 2-[1-(2-amino-2-methylpropyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate;hydrochloride
CID 120857828
ethyl 2-[1-(2,3-dihydro-1H-indol-7-ylmethyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 120857827
ethyl 2-[(2R)-1-[(2R)-pentan-2-yl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 124625189
ethyl 2-[(2S)-1-(5-cyano-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 99795212
ethyl 2-cyclobutyl-1,3-thiazole-4-carboxylate
CID 54513950
ethyl 2-[(2R)-1-[(1R)-1-pyrazin-2-ylethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 100618726
ethyl 2-[(2S)-1-[2-[(1R)-cyclohex-2-en-1-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 100613801
ethyl 2-[(2S)-1-(2-cyclopentylpyrimidin-4-yl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 99795201
ethyl 2-[(2R)-1-[3-(2-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 99795659
1-[2-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 86768380

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 99834633) is ethyl 2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@H]2CCCN2Cc2cnn(C)c2)n1.
What is the InChIKey of ethyl 2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is SHCKWCZDBKFNHO-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-3-21-15(20)12-10-22-14(17-12)13-5-4-6-19(13)9-11-7-16-18(2)8-11/h7-8,10,13H,3-6,9H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl 2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 320.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 99834633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).