ethyl 2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate

C21H22N4O4S — CID 92823862

IUPACethyl 2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(C(=O)NC[C@@H]3CCCO3)cc2-c2ccccc2)n1
InChIInChI=1S/C21H22N4O4S/c1-2-28-20(27)17-13-30-21(23-17)25-18(14-7-4-3-5-8-14)11-16(24-25)19(26)22-12-15-9-6-10-29-15/h3-5,7-8,11,13,15H,2,6,9-10,12H2,1H3,(H,22,26)/t15-/m0/s1
InChIKeyFZUGHPNFTYQVEC-HNNXBMFYSA-N
MW426.50 g/mol
LogP3.08
Rot. Bonds7

About ethyl 2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 92823862) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is ethyl 2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID92823862
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Nameethyl 2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(C(=O)NC[C@@H]3CCCO3)cc2-c2ccccc2)n1
InChIInChI=1S/C21H22N4O4S/c1-2-28-20(27)17-13-30-21(23-17)25-18(14-7-4-3-5-8-14)11-16(24-25)19(26)22-12-15-9-6-10-29-15/h3-5,7-8,11,13,15H,2,6,9-10,12H2,1H3,(H,22,26)/t15-/m0/s1
InChIKeyFZUGHPNFTYQVEC-HNNXBMFYSA-N
XLogP3.08
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 1093732
ethyl 5-[(oxolan-2-ylmethylamino)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
CID 45182864
ethyl 2-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxylate
CID 17038813
N-(oxolan-2-ylmethyl)-5-phenylpyridine-2-carboxamide
CID 110683568
6-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyridazine-3-carboxamide
CID 31883567
N-[[(2S)-oxolan-2-yl]methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 30661838
4-oxo-N-(oxolan-2-ylmethyl)-6-phenyl-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 91919207
5-ethyl-N-(oxolan-2-ylmethyl)thiophene-3-carboxamide
CID 17191153
ethyl 5-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrazole-3-carboxylate
CID 166249437
2-[(3-ethylphenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 24712618
2-N,6-N-bis(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 4668561
5-cyclopropyl-1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 110372655

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate (CID 92823862) is ethyl 2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2nc(C(=O)NC[C@@H]3CCCO3)cc2-c2ccccc2)n1.
What is the InChIKey of ethyl 2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is FZUGHPNFTYQVEC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-2-28-20(27)17-13-30-21(23-17)25-18(14-7-4-3-5-8-14)11-16(24-25)19(26)22-12-15-9-6-10-29-15/h3-5,7-8,11,13,15H,2,6,9-10,12H2,1H3,(H,22,26)/t15-/m0/s1.
What are the key properties of ethyl 2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 426.50 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 92823862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).