ethyl 2-methyl-2-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]propanoate

C13H17N3O2S — CID 99604431

IUPACethyl 2-methyl-2-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1csc(-c2cnn(C)c2)n1
InChIInChI=1S/C13H17N3O2S/c1-5-18-12(17)13(2,3)10-8-19-11(15-10)9-6-14-16(4)7-9/h6-8H,5H2,1-4H3
InChIKeyVSSVGAKBBNRYBD-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.38
Rot. Bonds4

About ethyl 2-methyl-2-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]propanoate

ethyl 2-methyl-2-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]propanoate (PubChem CID 99604431) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]propanoate
PubChem CID99604431
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Nameethyl 2-methyl-2-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1csc(-c2cnn(C)c2)n1
InChIInChI=1S/C13H17N3O2S/c1-5-18-12(17)13(2,3)10-8-19-11(15-10)9-6-14-16(4)7-9/h6-8H,5H2,1-4H3
InChIKeyVSSVGAKBBNRYBD-UHFFFAOYSA-N
XLogP2.38
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]propanoate (CID 99604431) is ethyl 2-methyl-2-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]propanoate is CCOC(=O)C(C)(C)c1csc(-c2cnn(C)c2)n1.
What is the InChIKey of ethyl 2-methyl-2-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is VSSVGAKBBNRYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-5-18-12(17)13(2,3)10-8-19-11(15-10)9-6-14-16(4)7-9/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]propanoate?
ethyl 2-methyl-2-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 279.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 99604431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).