2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid

C23H25F3N4O5S — CID 146060929

About 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid

2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060929) has the molecular formula C23H25F3N4O5S and a molecular weight of 526.54 g/mol. Its IUPAC name is 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060929
• Molecular Formula: C23H25F3N4O5S
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.15
• IUPAC Name: 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCn1nc(C)cc1CN(C)c1ccc(NC(=O)c2cccs2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24N4O3S.C2HF3O2/c1-4-9-25-16(11-14(2)23-25)13-24(3)18-8-7-15(12-17(18)21(27)28)22-20(26)19-6-5-10-29-19;3-2(4,5)1(6)7/h5-8,10-12H,4,9,13H2,1-3H3,(H,22,26)(H,27,28);(H,6,7)
• InChIKey: HFEWWIIXTVDGNA-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 124.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid (CID 146060929) is 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid is CCCn1nc(C)cc1CN(C)c1ccc(NC(=O)c2cccs2)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is HFEWWIIXTVDGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S.C2HF3O2/c1-4-9-25-16(11-14(2)23-25)13-24(3)18-8-7-15(12-17(18)21(27)28)22-20(26)19-6-5-10-29-19;3-2(4,5)1(6)7/h5-8,10-12H,4,9,13H2,1-3H3,(H,22,26)(H,27,28);(H,6,7).

What are the key properties of 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid?

2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 526.54 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).