4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde

C₁₈H₁₇N₃O₃S — CID 123417164

About 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde

4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 123417164) has the molecular formula C₁₈H₁₇N₃O₃S and a molecular weight of 355.42 g/mol. Its IUPAC name is 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde
• PubChem CID: 123417164
• Molecular Formula: C₁₈H₁₇N₃O₃S
• Molecular Weight: 355.42 g/mol
• Exact Mass: 355.10
• IUPAC Name: 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde
• SMILES: C=CC(O)c1nn(Cc2ccc(OC)cc2)cc1-c1ncsc1C=O
• InChI: InChI=1S/C18H17N3O3S/c1-3-15(23)17-14(18-16(10-22)25-11-19-18)9-21(20-17)8-12-4-6-13(24-2)7-5-12/h3-7,9-11,15,23H,1,8H2,2H3
• InChIKey: MUGQVBDFTJWNFN-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.42
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde?

The IUPAC name of 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde (CID 123417164) is 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde.

What is the SMILES notation for 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde?

The canonical SMILES for 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde is C=CC(O)c1nn(Cc2ccc(OC)cc2)cc1-c1ncsc1C=O.

What is the InChIKey of 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde?

The InChIKey is MUGQVBDFTJWNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-3-15(23)17-14(18-16(10-22)25-11-19-18)9-21(20-17)8-12-4-6-13(24-2)7-5-12/h3-7,9-11,15,23H,1,8H2,2H3.

What are the key properties of 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde?

4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 355.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1-hydroxyprop-2-enyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 123417164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123417164 — identifiers, structure, computed properties (public domain)

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