5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-(4-fluoropyrazol-1-yl)-1-[4-(2-propan-2-yl-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium

C28H23ClF2N10O — CID 167422335

About 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-(4-fluoropyrazol-1-yl)-1-[4-(2-propan-2-yl-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-(4-fluoropyrazol-1-yl)-1-[4-(2-propan-2-yl-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (PubChem CID 167422335) has the molecular formula C28H23ClF2N10O and a molecular weight of 589.01 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-(4-fluoropyrazol-1-yl)-1-[4-(2-propan-2-yl-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-(4-fluoropyrazol-1-yl)-1-[4-(2-propan-2-yl-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
• PubChem CID: 167422335
• Molecular Formula: C28H23ClF2N10O
• Molecular Weight: 589.01 g/mol
• Exact Mass: 588.17
• IUPAC Name: 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-(4-fluoropyrazol-1-yl)-1-[4-(2-propan-2-yl-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
• SMILES: CC(C)c1cc(-c2cnn(C(Cn3cc(F)cn3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)ccn1
• InChI: InChI=1S/C28H23ClF2N10O/c1-17(2)23-9-18(7-8-32-23)20-10-35-39(12-20)26(15-38-14-21(30)11-34-38)24-5-3-19(13-41(24)42)27-25(40-16-33-36-37-40)6-4-22(29)28(27)31/h3-14,16-17,26H,15H2,1-2H3
• InChIKey: XBFZODYASUEQNM-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 119.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.01
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-(4-fluoropyrazol-1-yl)-1-[4-(2-propan-2-yl-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?

The IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-(4-fluoropyrazol-1-yl)-1-[4-(2-propan-2-yl-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (CID 167422335) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-(4-fluoropyrazol-1-yl)-1-[4-(2-propan-2-yl-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium.

What is the SMILES notation for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-(4-fluoropyrazol-1-yl)-1-[4-(2-propan-2-yl-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?

The canonical SMILES for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-(4-fluoropyrazol-1-yl)-1-[4-(2-propan-2-yl-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is CC(C)c1cc(-c2cnn(C(Cn3cc(F)cn3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)ccn1.

What is the InChIKey of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-(4-fluoropyrazol-1-yl)-1-[4-(2-propan-2-yl-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?

The InChIKey is XBFZODYASUEQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF2N10O/c1-17(2)23-9-18(7-8-32-23)20-10-35-39(12-20)26(15-38-14-21(30)11-34-38)24-5-3-19(13-41(24)42)27-25(40-16-33-36-37-40)6-4-22(29)28(27)31/h3-14,16-17,26H,15H2,1-2H3.

What are the key properties of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-(4-fluoropyrazol-1-yl)-1-[4-(2-propan-2-yl-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-(4-fluoropyrazol-1-yl)-1-[4-(2-propan-2-yl-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium has a molecular weight of 589.01 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[2-(4-fluoropyrazol-1-yl)-1-[4-(2-propan-2-yl-4-pyridinyl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167422335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).