ethyl 2-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]prop-2-enoate

C12H13N3O2S — CID 141436354

IUPACethyl 2-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)c1csc(-c2ccn(C)n2)n1
InChIInChI=1S/C12H13N3O2S/c1-4-17-12(16)8(2)10-7-18-11(13-10)9-5-6-15(3)14-9/h5-7H,2,4H2,1,3H3
InChIKeyRWJQULSIWTYPCH-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.12
Rot. Bonds4

About ethyl 2-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]prop-2-enoate

ethyl 2-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]prop-2-enoate (PubChem CID 141436354) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl 2-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]prop-2-enoate
PubChem CID141436354
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Nameethyl 2-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)c1csc(-c2ccn(C)n2)n1
InChIInChI=1S/C12H13N3O2S/c1-4-17-12(16)8(2)10-7-18-11(13-10)9-5-6-15(3)14-9/h5-7H,2,4H2,1,3H3
InChIKeyRWJQULSIWTYPCH-UHFFFAOYSA-N
XLogP2.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]prop-2-enoate (CID 141436354) is ethyl 2-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]prop-2-enoate is C=C(C(=O)OCC)c1csc(-c2ccn(C)n2)n1.
What is the InChIKey of ethyl 2-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]prop-2-enoate?
The InChIKey is RWJQULSIWTYPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-4-17-12(16)8(2)10-7-18-11(13-10)9-5-6-15(3)14-9/h5-7H,2,4H2,1,3H3.
What are the key properties of ethyl 2-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]prop-2-enoate?
ethyl 2-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]prop-2-enoate has a molecular weight of 263.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]prop-2-enoate is sourced from PubChem (CID 141436354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).