ethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate

C21H24N4O3S — CID 45182864

IUPACethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1CNCC1CCCO1
InChIInChI=1S/C21H24N4O3S/c1-2-27-20(26)17-12-23-25(19(17)13-22-11-16-9-6-10-28-16)21-24-18(14-29-21)15-7-4-3-5-8-15/h3-5,7-8,12,14,16,22H,2,6,9-11,13H2,1H3
InChIKeyLZHVAUMCKGPGNA-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.44
Rot. Bonds8

About ethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate

ethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate (PubChem CID 45182864) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is ethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
PubChem CID45182864
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Nameethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1CNCC1CCCO1
InChIInChI=1S/C21H24N4O3S/c1-2-27-20(26)17-12-23-25(19(17)13-22-11-16-9-6-10-28-16)21-24-18(14-29-21)15-7-4-3-5-8-15/h3-5,7-8,12,14,16,22H,2,6,9-11,13H2,1H3
InChIKeyLZHVAUMCKGPGNA-UHFFFAOYSA-N
XLogP3.44
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-methyl-5-[(oxan-2-ylmethylamino)methyl]pyrazole-4-carboxylate
CID 116631011
ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-[(oxolan-2-ylmethylamino)methyl]pyrazole-4-carboxylate
CID 45201297
ethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-[(3-methoxypropylamino)methyl]pyrazole-4-carboxylate
CID 42539055
ethyl 5-[[methyl-[(1S)-1-(1,2-oxazol-3-yl)ethyl]amino]methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
CID 25327664
ethyl 1-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 3837157
ethyl 1-(7-chloroquinolin-4-yl)-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyrazole-4-carboxylate
CID 42274611
ethyl 2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate
CID 92823862
methyl 2-[4-(4-phenyl-1,3-thiazol-2-yl)morpholin-2-yl]acetate
CID 154750161
ethyl 4-[[(2R)-oxolan-2-yl]methylamino]quinoline-3-carboxylate
CID 94374245
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 8980655
ethyl 1-methyl-5-[[(2S)-oxolan-2-yl]methoxymethyl]pyrazole-4-carboxylate
CID 124573694
5-(oxolan-2-ylmethylamino)-1-phenylpyrazole-4-carboxylic acid
CID 141299942

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate (CID 45182864) is ethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1CNCC1CCCO1.
What is the InChIKey of ethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate?
The InChIKey is LZHVAUMCKGPGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-2-27-20(26)17-12-23-25(19(17)13-22-11-16-9-6-10-28-16)21-24-18(14-29-21)15-7-4-3-5-8-15/h3-5,7-8,12,14,16,22H,2,6,9-11,13H2,1H3.
What are the key properties of ethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate?
ethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate has a molecular weight of 412.52 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 45182864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).