ethyl 5-[4-(morpholin-4-ylmethyl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate

C20H22N4O3S — CID 10178997

IUPACethyl 5-[4-(morpholin-4-ylmethyl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3ccccc3)nc2CN2CCOCC2)[nH]n1
InChIInChI=1S/C20H22N4O3S/c1-2-27-20(25)16-12-15(22-23-16)18-17(13-24-8-10-26-11-9-24)21-19(28-18)14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3,(H,22,23)
InChIKeyGMKBQYMCHXGNNG-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.21
Rot. Bonds6

About ethyl 5-[4-(morpholin-4-ylmethyl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate

ethyl 5-[4-(morpholin-4-ylmethyl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate (PubChem CID 10178997) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl 5-[4-(morpholin-4-ylmethyl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(morpholin-4-ylmethyl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
PubChem CID10178997
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Nameethyl 5-[4-(morpholin-4-ylmethyl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3ccccc3)nc2CN2CCOCC2)[nH]n1
InChIInChI=1S/C20H22N4O3S/c1-2-27-20(25)16-12-15(22-23-16)18-17(13-24-8-10-26-11-9-24)21-19(28-18)14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3,(H,22,23)
InChIKeyGMKBQYMCHXGNNG-UHFFFAOYSA-N
XLogP3.21
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(morpholin-4-ylmethyl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-(morpholin-4-ylmethyl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate (CID 10178997) is ethyl 5-[4-(morpholin-4-ylmethyl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(morpholin-4-ylmethyl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(morpholin-4-ylmethyl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2sc(-c3ccccc3)nc2CN2CCOCC2)[nH]n1.
What is the InChIKey of ethyl 5-[4-(morpholin-4-ylmethyl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
The InChIKey is GMKBQYMCHXGNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-2-27-20(25)16-12-15(22-23-16)18-17(13-24-8-10-26-11-9-24)21-19(28-18)14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3,(H,22,23).
What are the key properties of ethyl 5-[4-(morpholin-4-ylmethyl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate?
ethyl 5-[4-(morpholin-4-ylmethyl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(morpholin-4-ylmethyl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 10178997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).