[3-[3-[3-(aminomethyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl] (Z,1E)-N-methylidene-2-propan-2-ylbut-2-enehydrazonate

C23H31FN6O — CID 176949501

About [3-[3-[3-(aminomethyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl] (Z,1E)-N-methylidene-2-propan-2-ylbut-2-enehydrazonate

[3-[3-[3-(aminomethyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl] (Z,1E)-N-methylidene-2-propan-2-ylbut-2-enehydrazonate (PubChem CID 176949501) has the molecular formula C23H31FN6O and a molecular weight of 426.54 g/mol. Its IUPAC name is [3-[3-[3-(aminomethyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl] (Z,1E)-N-methylidene-2-propan-2-ylbut-2-enehydrazonate.

Molecular Properties

• Compound Name: [3-[3-[3-(aminomethyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl] (Z,1E)-N-methylidene-2-propan-2-ylbut-2-enehydrazonate
• PubChem CID: 176949501
• Molecular Formula: C23H31FN6O
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.25
• IUPAC Name: [3-[3-[3-(aminomethyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl] (Z,1E)-N-methylidene-2-propan-2-ylbut-2-enehydrazonate
• SMILES: C=N/N=C(OC1CCC(c2cc(Nc3cccc(CN)c3F)n[nH]2)C1)\C(=C/C)C(C)C
• InChI: InChI=1S/C23H31FN6O/c1-5-18(14(2)3)23(30-26-4)31-17-10-9-15(11-17)20-12-21(29-28-20)27-19-8-6-7-16(13-25)22(19)24/h5-8,12,14-15,17H,4,9-11,13,25H2,1-3H3,(H2,27,28,29)/b18-5-,30-23+
• InChIKey: KSPNWDWZQTVWPK-JNIMZDNGSA-N
• XLogP: 5.02
• TPSA: 100.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-(aminomethyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl] (Z,1E)-N-methylidene-2-propan-2-ylbut-2-enehydrazonate?

The IUPAC name of [3-[3-[3-(aminomethyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl] (Z,1E)-N-methylidene-2-propan-2-ylbut-2-enehydrazonate (CID 176949501) is [3-[3-[3-(aminomethyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl] (Z,1E)-N-methylidene-2-propan-2-ylbut-2-enehydrazonate.

What is the SMILES notation for [3-[3-[3-(aminomethyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl] (Z,1E)-N-methylidene-2-propan-2-ylbut-2-enehydrazonate?

The canonical SMILES for [3-[3-[3-(aminomethyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl] (Z,1E)-N-methylidene-2-propan-2-ylbut-2-enehydrazonate is C=N/N=C(OC1CCC(c2cc(Nc3cccc(CN)c3F)n[nH]2)C1)\C(=C/C)C(C)C.

What is the InChIKey of [3-[3-[3-(aminomethyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl] (Z,1E)-N-methylidene-2-propan-2-ylbut-2-enehydrazonate?

The InChIKey is KSPNWDWZQTVWPK-JNIMZDNGSA-N. The full InChI is InChI=1S/C23H31FN6O/c1-5-18(14(2)3)23(30-26-4)31-17-10-9-15(11-17)20-12-21(29-28-20)27-19-8-6-7-16(13-25)22(19)24/h5-8,12,14-15,17H,4,9-11,13,25H2,1-3H3,(H2,27,28,29)/b18-5-,30-23+.

What are the key properties of [3-[3-[3-(aminomethyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl] (Z,1E)-N-methylidene-2-propan-2-ylbut-2-enehydrazonate?

[3-[3-[3-(aminomethyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl] (Z,1E)-N-methylidene-2-propan-2-ylbut-2-enehydrazonate has a molecular weight of 426.54 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[3-(aminomethyl)-2-fluoroanilino]-1H-pyrazol-5-yl]cyclopentyl] (Z,1E)-N-methylidene-2-propan-2-ylbut-2-enehydrazonate is sourced from PubChem (CID 176949501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).