(E)-3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal

C10H9N3OS — CID 138641253

IUPAC(E)-3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal
SMILESCn1cc(-c2nc(/C=C/C=O)cs2)cn1
InChIInChI=1S/C10H9N3OS/c1-13-6-8(5-11-13)10-12-9(7-15-10)3-2-4-14/h2-7H,1H3/b3-2+
InChIKeyWZGPOMSWUPOXNG-NSCUHMNNSA-N
MW219.27 g/mol
LogP1.76
Rot. Bonds3

About (E)-3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal

(E)-3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal (PubChem CID 138641253) has the molecular formula C10H9N3OS and a molecular weight of 219.27 g/mol. Its IUPAC name is (E)-3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal
PubChem CID138641253
Molecular FormulaC10H9N3OS
Molecular Weight219.27 g/mol
Exact Mass219.05
IUPAC Name(E)-3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal
SMILESCn1cc(-c2nc(/C=C/C=O)cs2)cn1
InChIInChI=1S/C10H9N3OS/c1-13-6-8(5-11-13)10-12-9(7-15-10)3-2-4-14/h2-7H,1H3/b3-2+
InChIKeyWZGPOMSWUPOXNG-NSCUHMNNSA-N
XLogP1.76
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal?
The IUPAC name of (E)-3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal (CID 138641253) is (E)-3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal?
The canonical SMILES for (E)-3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal is Cn1cc(-c2nc(/C=C/C=O)cs2)cn1.
What is the InChIKey of (E)-3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal?
The InChIKey is WZGPOMSWUPOXNG-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H9N3OS/c1-13-6-8(5-11-13)10-12-9(7-15-10)3-2-4-14/h2-7H,1H3/b3-2+.
What are the key properties of (E)-3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal?
(E)-3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal has a molecular weight of 219.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]prop-2-enal is sourced from PubChem (CID 138641253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).