5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methyl-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one

C26H23ClFN9O2 — CID 167422948

About 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methyl-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one

5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methyl-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one (PubChem CID 167422948) has the molecular formula C26H23ClFN9O2 and a molecular weight of 547.98 g/mol. Its IUPAC name is 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methyl-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one.

Molecular Properties

• Compound Name: 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methyl-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one
• PubChem CID: 167422948
• Molecular Formula: C26H23ClFN9O2
• Molecular Weight: 547.98 g/mol
• Exact Mass: 547.16
• IUPAC Name: 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methyl-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one
• SMILES: Cc1cc(C(CC2CC2)n2cc(-c3cnn(C)c(=O)c3)cn2)[n+]([O-])cc1-c1c(-n2cnnn2)ccc(Cl)c1F
• InChI: InChI=1S/C26H23ClFN9O2/c1-15-7-23(37(39)13-19(15)25-21(36-14-29-32-33-36)6-5-20(27)26(25)28)22(8-16-3-4-16)35-12-18(11-31-35)17-9-24(38)34(2)30-10-17/h5-7,9-14,16,22H,3-4,8H2,1-2H3
• InChIKey: SOHPNLFXWLJPDQ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 123.25 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.98
LogP ≤ 5	3.41
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-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methyl-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one?

The IUPAC name of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methyl-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one (CID 167422948) is 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methyl-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one.

What is the SMILES notation for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methyl-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one?

The canonical SMILES for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methyl-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one is Cc1cc(C(CC2CC2)n2cc(-c3cnn(C)c(=O)c3)cn2)[n+]([O-])cc1-c1c(-n2cnnn2)ccc(Cl)c1F.

What is the InChIKey of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methyl-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one?

The InChIKey is SOHPNLFXWLJPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN9O2/c1-15-7-23(37(39)13-19(15)25-21(36-14-29-32-33-36)6-5-20(27)26(25)28)22(8-16-3-4-16)35-12-18(11-31-35)17-9-24(38)34(2)30-10-17/h5-7,9-14,16,22H,3-4,8H2,1-2H3.

What are the key properties of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methyl-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one?

5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methyl-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one has a molecular weight of 547.98 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-4-methyl-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 167422948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).