N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

C₁₇H₁₆F₃N₅O₃S — CID 167970393

About N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167970393) has the molecular formula C₁₇H₁₆F₃N₅O₃S and a molecular weight of 427.41 g/mol. Its IUPAC name is N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 167970393
• Molecular Formula: C₁₇H₁₆F₃N₅O₃S
• Molecular Weight: 427.41 g/mol
• Exact Mass: 427.09
• IUPAC Name: N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1ncc(CN)c1NC(=O)c1cc(-c2ccccc2)ns1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H15N5OS.C2HF3O2/c1-20-14(11(8-16)9-17-20)18-15(21)13-7-12(19-22-13)10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-7,9H,8,16H2,1H3,(H,18,21);(H,6,7)
• InChIKey: CFHBJWZQVZCPIZ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.41
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 167970393) is N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is Cn1ncc(CN)c1NC(=O)c1cc(-c2ccccc2)ns1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is CFHBJWZQVZCPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS.C2HF3O2/c1-20-14(11(8-16)9-17-20)18-15(21)13-7-12(19-22-13)10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-7,9H,8,16H2,1H3,(H,18,21);(H,6,7).

What are the key properties of N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 427.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167970393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167970393 — identifiers, structure, computed properties (public domain)

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