5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium

C23H18Cl2F3N9O2 — CID 164887511

IUPAC5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
SMILESCn1nncc1-c1cnn(C(CCOC(F)F)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C23H18Cl2F3N9O2/c1-34-19(9-29-32-34)14-8-30-35(10-14)16(6-7-39-23(27)28)17-4-2-13(11-37(17)38)21-18(5-3-15(24)22(21)26)36-12-20(25)31-33-36/h2-5,8-12,16,23H,6-7H2,1H3
InChIKeyBETDGMHNHGHORO-UHFFFAOYSA-N
MW580.36 g/mol
LogP4.22
Rot. Bonds9

About 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium

5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium (PubChem CID 164887511) has the molecular formula C23H18Cl2F3N9O2 and a molecular weight of 580.36 g/mol. Its IUPAC name is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
PubChem CID164887511
Molecular FormulaC23H18Cl2F3N9O2
Molecular Weight580.36 g/mol
Exact Mass579.09
IUPAC Name5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium
SMILESCn1nncc1-c1cnn(C(CCOC(F)F)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C23H18Cl2F3N9O2/c1-34-19(9-29-32-34)14-8-30-35(10-14)16(6-7-39-23(27)28)17-4-2-13(11-37(17)38)21-18(5-3-15(24)22(21)26)36-12-20(25)31-33-36/h2-5,8-12,16,23H,6-7H2,1H3
InChIKeyBETDGMHNHGHORO-UHFFFAOYSA-N
XLogP4.22
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?
The IUPAC name of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium (CID 164887511) is 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium is Cn1nncc1-c1cnn(C(CCOC(F)F)c2ccc(-c3c(-n4cc(Cl)nn4)ccc(Cl)c3F)c[n+]2[O-])c1.
What is the InChIKey of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?
The InChIKey is BETDGMHNHGHORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3N9O2/c1-34-19(9-29-32-34)14-8-30-35(10-14)16(6-7-39-23(27)28)17-4-2-13(11-37(17)38)21-18(5-3-15(24)22(21)26)36-12-20(25)31-33-36/h2-5,8-12,16,23H,6-7H2,1H3.
What are the key properties of 5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium?
5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-2-[3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium has a molecular weight of 580.36 g/mol, XLogP of 4.22, 9 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-[3-(difluoromethoxy)-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]propyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 164887511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).