5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[1-(difluoromethyl)-4-fluoropyrazol-5-yl]pyrazol-1-yl]-2-(4-fluoropyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium

C25H15Cl2F5N10O — CID 167421868

About 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[1-(difluoromethyl)-4-fluoropyrazol-5-yl]pyrazol-1-yl]-2-(4-fluoropyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[1-(difluoromethyl)-4-fluoropyrazol-5-yl]pyrazol-1-yl]-2-(4-fluoropyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium (PubChem CID 167421868) has the molecular formula C25H15Cl2F5N10O and a molecular weight of 637.36 g/mol. Its IUPAC name is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[1-(difluoromethyl)-4-fluoropyrazol-5-yl]pyrazol-1-yl]-2-(4-fluoropyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[1-(difluoromethyl)-4-fluoropyrazol-5-yl]pyrazol-1-yl]-2-(4-fluoropyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium
• PubChem CID: 167421868
• Molecular Formula: C25H15Cl2F5N10O
• Molecular Weight: 637.36 g/mol
• Exact Mass: 636.07
• IUPAC Name: 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[1-(difluoromethyl)-4-fluoropyrazol-5-yl]pyrazol-1-yl]-2-(4-fluoropyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium
• SMILES: [O-][n+]1cc(-c2c(-n3cc(Cl)nn3)ccc(Cl)c2F)ccc1[C@@H](Cn1cc(F)cn1)n1cc(-c2c(F)cnn2C(F)F)cn1
• InChI: InChI=1S/C25H15Cl2F5N10O/c26-16-2-4-19(40-12-21(27)36-37-40)22(23(16)30)13-1-3-18(41(43)9-13)20(11-38-10-15(28)6-33-38)39-8-14(5-34-39)24-17(29)7-35-42(24)25(31)32/h1-10,12,20,25H,11H2/t20-/m1/s1
• InChIKey: PKUZTMNRAUIEOI-HXUWFJFHSA-N
• XLogP: 5.23
• TPSA: 111.11 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.36
LogP ≤ 5	5.23
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-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[1-(difluoromethyl)-4-fluoropyrazol-5-yl]pyrazol-1-yl]-2-(4-fluoropyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium?

The IUPAC name of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[1-(difluoromethyl)-4-fluoropyrazol-5-yl]pyrazol-1-yl]-2-(4-fluoropyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium (CID 167421868) is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[1-(difluoromethyl)-4-fluoropyrazol-5-yl]pyrazol-1-yl]-2-(4-fluoropyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium.

What is the SMILES notation for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[1-(difluoromethyl)-4-fluoropyrazol-5-yl]pyrazol-1-yl]-2-(4-fluoropyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium?

The canonical SMILES for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[1-(difluoromethyl)-4-fluoropyrazol-5-yl]pyrazol-1-yl]-2-(4-fluoropyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium is [O-][n+]1cc(-c2c(-n3cc(Cl)nn3)ccc(Cl)c2F)ccc1[C@@H](Cn1cc(F)cn1)n1cc(-c2c(F)cnn2C(F)F)cn1.

What is the InChIKey of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[1-(difluoromethyl)-4-fluoropyrazol-5-yl]pyrazol-1-yl]-2-(4-fluoropyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium?

The InChIKey is PKUZTMNRAUIEOI-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H15Cl2F5N10O/c26-16-2-4-19(40-12-21(27)36-37-40)22(23(16)30)13-1-3-18(41(43)9-13)20(11-38-10-15(28)6-33-38)39-8-14(5-34-39)24-17(29)7-35-42(24)25(31)32/h1-10,12,20,25H,11H2/t20-/m1/s1.

What are the key properties of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[1-(difluoromethyl)-4-fluoropyrazol-5-yl]pyrazol-1-yl]-2-(4-fluoropyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium?

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[1-(difluoromethyl)-4-fluoropyrazol-5-yl]pyrazol-1-yl]-2-(4-fluoropyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium has a molecular weight of 637.36 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[(1R)-1-[4-[1-(difluoromethyl)-4-fluoropyrazol-5-yl]pyrazol-1-yl]-2-(4-fluoropyrazol-1-yl)ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 167421868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).