ethyl 5-methyl-1-[4-[(E)-2-(3-methylphenyl)ethenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate

C19H19N3O2S — CID 58127905

IUPACethyl 5-methyl-1-[4-[(E)-2-(3-methylphenyl)ethenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(/C=C/c3cccc(C)c3)cs2)c1C
InChIInChI=1S/C19H19N3O2S/c1-4-24-18(23)17-11-20-22(14(17)3)19-21-16(12-25-19)9-8-15-7-5-6-13(2)10-15/h5-12H,4H2,1-3H3/b9-8+
InChIKeyMGABFAWATUDDPO-CMDGGOBGSA-N
MW353.45 g/mol
LogP4.29
Rot. Bonds5

About ethyl 5-methyl-1-[4-[(E)-2-(3-methylphenyl)ethenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate

ethyl 5-methyl-1-[4-[(E)-2-(3-methylphenyl)ethenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate (PubChem CID 58127905) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is ethyl 5-methyl-1-[4-[(E)-2-(3-methylphenyl)ethenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[4-[(E)-2-(3-methylphenyl)ethenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
PubChem CID58127905
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Nameethyl 5-methyl-1-[4-[(E)-2-(3-methylphenyl)ethenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(/C=C/c3cccc(C)c3)cs2)c1C
InChIInChI=1S/C19H19N3O2S/c1-4-24-18(23)17-11-20-22(14(17)3)19-21-16(12-25-19)9-8-15-7-5-6-13(2)10-15/h5-12H,4H2,1-3H3/b9-8+
InChIKeyMGABFAWATUDDPO-CMDGGOBGSA-N
XLogP4.29
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[4-[(E)-2-(3-methylphenyl)ethenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[4-[(E)-2-(3-methylphenyl)ethenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate (CID 58127905) is ethyl 5-methyl-1-[4-[(E)-2-(3-methylphenyl)ethenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[4-[(E)-2-(3-methylphenyl)ethenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[4-[(E)-2-(3-methylphenyl)ethenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(/C=C/c3cccc(C)c3)cs2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[4-[(E)-2-(3-methylphenyl)ethenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
The InChIKey is MGABFAWATUDDPO-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-4-24-18(23)17-11-20-22(14(17)3)19-21-16(12-25-19)9-8-15-7-5-6-13(2)10-15/h5-12H,4H2,1-3H3/b9-8+.
What are the key properties of ethyl 5-methyl-1-[4-[(E)-2-(3-methylphenyl)ethenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate?
ethyl 5-methyl-1-[4-[(E)-2-(3-methylphenyl)ethenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate has a molecular weight of 353.45 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[4-[(E)-2-(3-methylphenyl)ethenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 58127905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).