1-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]pyrazole-3-carboxamide

C26H19ClFN11O2 — CID 167421847

About 1-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]pyrazole-3-carboxamide

1-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]pyrazole-3-carboxamide (PubChem CID 167421847) has the molecular formula C26H19ClFN11O2 and a molecular weight of 571.96 g/mol. Its IUPAC name is 1-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]pyrazole-3-carboxamide
• PubChem CID: 167421847
• Molecular Formula: C26H19ClFN11O2
• Molecular Weight: 571.96 g/mol
• Exact Mass: 571.14
• IUPAC Name: 1-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]pyrazole-3-carboxamide
• SMILES: NC(=O)c1ccn(CC(c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])n2cc(-c3ccncc3)cn2)n1
• InChI: InChI=1S/C26H19ClFN11O2/c27-19-2-4-22(38-15-31-34-35-38)24(25(19)28)17-1-3-21(39(41)13-17)23(14-36-10-7-20(33-36)26(29)40)37-12-18(11-32-37)16-5-8-30-9-6-16/h1-13,15,23H,14H2,(H2,29,40)
• InChIKey: FDTPBTUFSKXAPY-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 162.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.96
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]pyrazole-3-carboxamide (CID 167421847) is 1-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]pyrazole-3-carboxamide is NC(=O)c1ccn(CC(c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])n2cc(-c3ccncc3)cn2)n1.

What is the InChIKey of 1-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]pyrazole-3-carboxamide?

The InChIKey is FDTPBTUFSKXAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN11O2/c27-19-2-4-22(38-15-31-34-35-38)24(25(19)28)17-1-3-21(39(41)13-17)23(14-36-10-7-20(33-36)26(29)40)37-12-18(11-32-37)16-5-8-30-9-6-16/h1-13,15,23H,14H2,(H2,29,40).

What are the key properties of 1-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]pyrazole-3-carboxamide?

1-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]pyrazole-3-carboxamide has a molecular weight of 571.96 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 167421847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).