1-(2-fluorophenyl)-N-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C25H32FN3O7 — CID 171671422

About 1-(2-fluorophenyl)-N-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

1-(2-fluorophenyl)-N-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671422) has the molecular formula C25H32FN3O7 and a molecular weight of 505.54 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-N-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171671422
• Molecular Formula: C25H32FN3O7
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.22
• IUPAC Name: 1-(2-fluorophenyl)-N-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: C=CCn1ncc(CNC2(c3ccccc3F)CCCC2)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H24FN3.C6H8O7/c1-3-12-23-15(2)16(14-22-23)13-21-19(10-6-7-11-19)17-8-4-5-9-18(17)20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,8-9,14,21H,1,6-7,10-13H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: ABWPSJOCCFESQP-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 161.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 1-(2-fluorophenyl)-N-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671422) is 1-(2-fluorophenyl)-N-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 1-(2-fluorophenyl)-N-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 1-(2-fluorophenyl)-N-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is C=CCn1ncc(CNC2(c3ccccc3F)CCCC2)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 1-(2-fluorophenyl)-N-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is ABWPSJOCCFESQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3.C6H8O7/c1-3-12-23-15(2)16(14-22-23)13-21-19(10-6-7-11-19)17-8-4-5-9-18(17)20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,8-9,14,21H,1,6-7,10-13H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 1-(2-fluorophenyl)-N-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

1-(2-fluorophenyl)-N-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 505.54 g/mol, XLogP of 2.83, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-N-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]cyclopentan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).