1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]propan-2-one;2,5-dimethyl-4-propyl-1,3-oxazole;ethane

C31H45FN4O2S — CID 144521164

About 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]propan-2-one;2,5-dimethyl-4-propyl-1,3-oxazole;ethane

1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]propan-2-one;2,5-dimethyl-4-propyl-1,3-oxazole;ethane (PubChem CID 144521164) has the molecular formula C31H45FN4O2S and a molecular weight of 556.79 g/mol. Its IUPAC name is 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]propan-2-one;2,5-dimethyl-4-propyl-1,3-oxazole;ethane.

Molecular Properties

• Compound Name: 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]propan-2-one;2,5-dimethyl-4-propyl-1,3-oxazole;ethane
• PubChem CID: 144521164
• Molecular Formula: C31H45FN4O2S
• Molecular Weight: 556.79 g/mol
• Exact Mass: 556.32
• IUPAC Name: 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]propan-2-one;2,5-dimethyl-4-propyl-1,3-oxazole;ethane
• SMILES: CC.CC.CC(=O)Cc1csc(-c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)n1.CCCc1nc(C)oc1C
• InChI: InChI=1S/C19H20FN3OS.C8H13NO.2C2H6/c1-12(24)9-15-11-25-18(22-15)16-10-21-23(19(2,3)4)17(16)13-5-7-14(20)8-6-13;1-4-5-8-6(2)10-7(3)9-8;2*1-2/h5-8,10-11H,9H2,1-4H3;4-5H2,1-3H3;2*1-2H3
• InChIKey: IEJNYDZEMJIDTL-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 73.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.79
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]propan-2-one;2,5-dimethyl-4-propyl-1,3-oxazole;ethane?

The IUPAC name of 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]propan-2-one;2,5-dimethyl-4-propyl-1,3-oxazole;ethane (CID 144521164) is 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]propan-2-one;2,5-dimethyl-4-propyl-1,3-oxazole;ethane.

What is the SMILES notation for 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]propan-2-one;2,5-dimethyl-4-propyl-1,3-oxazole;ethane?

The canonical SMILES for 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]propan-2-one;2,5-dimethyl-4-propyl-1,3-oxazole;ethane is CC.CC.CC(=O)Cc1csc(-c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)n1.CCCc1nc(C)oc1C.

What is the InChIKey of 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]propan-2-one;2,5-dimethyl-4-propyl-1,3-oxazole;ethane?

The InChIKey is IEJNYDZEMJIDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3OS.C8H13NO.2C2H6/c1-12(24)9-15-11-25-18(22-15)16-10-21-23(19(2,3)4)17(16)13-5-7-14(20)8-6-13;1-4-5-8-6(2)10-7(3)9-8;2*1-2/h5-8,10-11H,9H2,1-4H3;4-5H2,1-3H3;2*1-2H3.

What are the key properties of 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]propan-2-one;2,5-dimethyl-4-propyl-1,3-oxazole;ethane?

1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]propan-2-one;2,5-dimethyl-4-propyl-1,3-oxazole;ethane has a molecular weight of 556.79 g/mol, XLogP of 9.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]propan-2-one;2,5-dimethyl-4-propyl-1,3-oxazole;ethane is sourced from PubChem (CID 144521164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).