[2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)pyrazol-1-yl]ethyl]cyclopropyl]-piperidin-1-ylmethanone

C31H31ClFN9O3+2 — CID 170422502

About [2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)pyrazol-1-yl]ethyl]cyclopropyl]-piperidin-1-ylmethanone

[2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)pyrazol-1-yl]ethyl]cyclopropyl]-piperidin-1-ylmethanone (PubChem CID 170422502) has the molecular formula C31H31ClFN9O3+2 and a molecular weight of 632.10 g/mol. Its IUPAC name is [2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)pyrazol-1-yl]ethyl]cyclopropyl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)pyrazol-1-yl]ethyl]cyclopropyl]-piperidin-1-ylmethanone
• PubChem CID: 170422502
• Molecular Formula: C31H31ClFN9O3+2
• Molecular Weight: 632.10 g/mol
• Exact Mass: 631.22
• IUPAC Name: [2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)pyrazol-1-yl]ethyl]cyclopropyl]-piperidin-1-ylmethanone
• SMILES: O=C(C1CC1CC(c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)c[n+]1O)n1cc(-c2cc[n+](O)cc2)cn1)N1CCCCC1
• InChI: InChI=1S/C31H31ClFN9O3/c32-25-5-7-27(41-19-34-36-37-41)29(30(25)33)21-4-6-26(42(45)18-21)28(15-22-14-24(22)31(43)38-10-2-1-3-11-38)40-17-23(16-35-40)20-8-12-39(44)13-9-20/h4-9,12-13,16-19,22,24,28,44-45H,1-3,10-11,14-15H2/q+2
• InChIKey: WQDINXIGZHMHNB-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 129.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.10
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)pyrazol-1-yl]ethyl]cyclopropyl]-piperidin-1-ylmethanone?

The IUPAC name of [2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)pyrazol-1-yl]ethyl]cyclopropyl]-piperidin-1-ylmethanone (CID 170422502) is [2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)pyrazol-1-yl]ethyl]cyclopropyl]-piperidin-1-ylmethanone.

What is the SMILES notation for [2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)pyrazol-1-yl]ethyl]cyclopropyl]-piperidin-1-ylmethanone?

The canonical SMILES for [2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)pyrazol-1-yl]ethyl]cyclopropyl]-piperidin-1-ylmethanone is O=C(C1CC1CC(c1ccc(-c2c(-n3cnnn3)ccc(Cl)c2F)c[n+]1O)n1cc(-c2cc[n+](O)cc2)cn1)N1CCCCC1.

What is the InChIKey of [2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)pyrazol-1-yl]ethyl]cyclopropyl]-piperidin-1-ylmethanone?

The InChIKey is WQDINXIGZHMHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN9O3/c32-25-5-7-27(41-19-34-36-37-41)29(30(25)33)21-4-6-26(42(45)18-21)28(15-22-14-24(22)31(43)38-10-2-1-3-11-38)40-17-23(16-35-40)20-8-12-39(44)13-9-20/h4-9,12-13,16-19,22,24,28,44-45H,1-3,10-11,14-15H2/q+2.

What are the key properties of [2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)pyrazol-1-yl]ethyl]cyclopropyl]-piperidin-1-ylmethanone?

[2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)pyrazol-1-yl]ethyl]cyclopropyl]-piperidin-1-ylmethanone has a molecular weight of 632.10 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-[4-(1-hydroxypyridin-1-ium-4-yl)pyrazol-1-yl]ethyl]cyclopropyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 170422502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).