1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-dimethylpyrazol-1-ium-4-carboxylic acid;3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid

C39H39Cl2F6N8O5+ — CID 87146771

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-dimethylpyrazol-1-ium-4-carboxylic acid;3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-dimethylpyrazol-1-ium-4-carboxylic acid;3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid (PubChem CID 87146771) has the molecular formula C39H39Cl2F6N8O5+ and a molecular weight of 884.69 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-dimethylpyrazol-1-ium-4-carboxylic acid;3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-dimethylpyrazol-1-ium-4-carboxylic acid;3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 87146771
• Molecular Formula: C39H39Cl2F6N8O5+
• Molecular Weight: 884.69 g/mol
• Exact Mass: 883.23
• IUPAC Name: 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-dimethylpyrazol-1-ium-4-carboxylic acid;3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid
• SMILES: CC1=N[N+](C)(c2ncc(C(F)(F)F)cc2Cl)C=C1C(=O)O.Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
• InChI: InChI=1S/C27H29ClF3N5O3.C12H9ClF3N3O2/c1-16-21(15-36(35-16)25-22(28)13-19(14-33-25)27(29,30)31)24(17-5-3-2-4-6-17)34-20-9-7-18(8-10-20)26(39)32-12-11-23(37)38;1-6-8(11(20)21)5-19(2,18-6)10-9(13)3-7(4-17-10)12(14,15)16/h7-10,13-15,17,24,34H,2-6,11-12H2,1H3,(H,32,39)(H,37,38);3-5H,1-2H3/p+1
• InChIKey: XCCFBDOFLXWCAG-UHFFFAOYSA-O
• XLogP: 9.23
• TPSA: 171.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.69
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-dimethylpyrazol-1-ium-4-carboxylic acid;3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-dimethylpyrazol-1-ium-4-carboxylic acid;3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid (CID 87146771) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-dimethylpyrazol-1-ium-4-carboxylic acid;3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-dimethylpyrazol-1-ium-4-carboxylic acid;3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-dimethylpyrazol-1-ium-4-carboxylic acid;3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid is CC1=N[N+](C)(c2ncc(C(F)(F)F)cc2Cl)C=C1C(=O)O.Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1.

What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-dimethylpyrazol-1-ium-4-carboxylic acid;3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid?

The InChIKey is XCCFBDOFLXWCAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29ClF3N5O3.C12H9ClF3N3O2/c1-16-21(15-36(35-16)25-22(28)13-19(14-33-25)27(29,30)31)24(17-5-3-2-4-6-17)34-20-9-7-18(8-10-20)26(39)32-12-11-23(37)38;1-6-8(11(20)21)5-19(2,18-6)10-9(13)3-7(4-17-10)12(14,15)16/h7-10,13-15,17,24,34H,2-6,11-12H2,1H3,(H,32,39)(H,37,38);3-5H,1-2H3/p+1.

What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-dimethylpyrazol-1-ium-4-carboxylic acid;3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid?

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-dimethylpyrazol-1-ium-4-carboxylic acid;3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 884.69 g/mol, XLogP of 9.23, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-dimethylpyrazol-1-ium-4-carboxylic acid;3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 87146771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).