2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-cyclopropylethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium

C23H17Cl2F3N10O — CID 167422689

About 2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-cyclopropylethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium

2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-cyclopropylethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium (PubChem CID 167422689) has the molecular formula C23H17Cl2F3N10O and a molecular weight of 577.36 g/mol. Its IUPAC name is 2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-cyclopropylethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-cyclopropylethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium
• PubChem CID: 167422689
• Molecular Formula: C23H17Cl2F3N10O
• Molecular Weight: 577.36 g/mol
• Exact Mass: 576.09
• IUPAC Name: 2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-cyclopropylethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium
• SMILES: [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@H](CC1CC1)n1cc(-c2nnn(C(F)F)c2Cl)cn1
• InChI: InChI=1S/C23H17Cl2F3N10O/c24-15-4-6-17(36-11-29-32-34-36)19(20(15)26)13-3-5-16(37(39)10-13)18(7-12-1-2-12)35-9-14(8-30-35)21-22(25)38(23(27)28)33-31-21/h3-6,8-12,18,23H,1-2,7H2/t18-/m0/s1
• InChIKey: YESJTSGFPMVKJG-SFHVURJKSA-N
• XLogP: 4.65
• TPSA: 119.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.36
LogP ≤ 5	4.65
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 2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-cyclopropylethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium?

The IUPAC name of 2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-cyclopropylethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium (CID 167422689) is 2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-cyclopropylethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium.

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

The canonical SMILES for 2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-cyclopropylethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium is [O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@H](CC1CC1)n1cc(-c2nnn(C(F)F)c2Cl)cn1.

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

The InChIKey is YESJTSGFPMVKJG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H17Cl2F3N10O/c24-15-4-6-17(36-11-29-32-34-36)19(20(15)26)13-3-5-16(37(39)10-13)18(7-12-1-2-12)35-9-14(8-30-35)21-22(25)38(23(27)28)33-31-21/h3-6,8-12,18,23H,1-2,7H2/t18-/m0/s1.

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

2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-cyclopropylethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium has a molecular weight of 577.36 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[4-[5-chloro-1-(difluoromethyl)triazol-4-yl]pyrazol-1-yl]-2-cyclopropylethyl]-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167422689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).