3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde

C22H11F8N3O2S — CID 139214571

About 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde

3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde (PubChem CID 139214571) has the molecular formula C22H11F8N3O2S and a molecular weight of 533.40 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
• PubChem CID: 139214571
• Molecular Formula: C22H11F8N3O2S
• Molecular Weight: 533.40 g/mol
• Exact Mass: 533.04
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
• SMILES: COc1c(F)cc(-c2csc(-n3cc(C=O)c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)n2)cc1F
• InChI: InChI=1S/C22H11F8N3O2S/c1-35-19-15(23)4-10(5-16(19)24)17-9-36-20(31-17)33-7-12(8-34)18(32-33)11-2-13(21(25,26)27)6-14(3-11)22(28,29)30/h2-9H,1H3
• InChIKey: JJCCRABPNTZVHX-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 57.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.40
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?

The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde (CID 139214571) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde.

What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?

The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde is COc1c(F)cc(-c2csc(-n3cc(C=O)c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)n2)cc1F.

What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?

The InChIKey is JJCCRABPNTZVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F8N3O2S/c1-35-19-15(23)4-10(5-16(19)24)17-9-36-20(31-17)33-7-12(8-34)18(32-33)11-2-13(21(25,26)27)6-14(3-11)22(28,29)30/h2-9H,1H3.

What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?

3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde has a molecular weight of 533.40 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 139214571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).