5-[(E)-2-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]ethenyl]-2H-tetrazole

C20H12ClF6N6+ — CID 59407486

IUPAC5-[(E)-2-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]ethenyl]-2H-tetrazole
SMILESFC(F)(F)c1cc(-[n+]2cc(/C=C/c3nn[nH]n3)c(-c3cccc(Cl)c3)[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H11ClF6N6/c21-15-3-1-2-11(6-15)18-12(4-5-17-28-31-32-29-17)10-33(30-18)16-8-13(19(22,23)24)7-14(9-16)20(25,26)27/h1-10H,(H,28,29,31,32)/p+1/b5-4+
InChIKeyICEIMERWRSYXIE-SNAWJCMRSA-O
MW485.80 g/mol
LogP5.33
Rot. Bonds4

About 5-[(E)-2-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]ethenyl]-2H-tetrazole

5-[(E)-2-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]ethenyl]-2H-tetrazole (PubChem CID 59407486) has the molecular formula C20H12ClF6N6+ and a molecular weight of 485.80 g/mol. Its IUPAC name is 5-[(E)-2-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]ethenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[(E)-2-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]ethenyl]-2H-tetrazole
PubChem CID59407486
Molecular FormulaC20H12ClF6N6+
Molecular Weight485.80 g/mol
Exact Mass485.07
IUPAC Name5-[(E)-2-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]ethenyl]-2H-tetrazole
SMILESFC(F)(F)c1cc(-[n+]2cc(/C=C/c3nn[nH]n3)c(-c3cccc(Cl)c3)[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H11ClF6N6/c21-15-3-1-2-11(6-15)18-12(4-5-17-28-31-32-29-17)10-33(30-18)16-8-13(19(22,23)24)7-14(9-16)20(25,26)27/h1-10H,(H,28,29,31,32)/p+1/b5-4+
InChIKeyICEIMERWRSYXIE-SNAWJCMRSA-O
XLogP5.33
TPSA74.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.80
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]ethenyl]-2H-tetrazole?
The IUPAC name of 5-[(E)-2-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]ethenyl]-2H-tetrazole (CID 59407486) is 5-[(E)-2-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]ethenyl]-2H-tetrazole.
What is the SMILES notation for 5-[(E)-2-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]ethenyl]-2H-tetrazole?
The canonical SMILES for 5-[(E)-2-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]ethenyl]-2H-tetrazole is FC(F)(F)c1cc(-[n+]2cc(/C=C/c3nn[nH]n3)c(-c3cccc(Cl)c3)[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[(E)-2-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]ethenyl]-2H-tetrazole?
The InChIKey is ICEIMERWRSYXIE-SNAWJCMRSA-O. The full InChI is InChI=1S/C20H11ClF6N6/c21-15-3-1-2-11(6-15)18-12(4-5-17-28-31-32-29-17)10-33(30-18)16-8-13(19(22,23)24)7-14(9-16)20(25,26)27/h1-10H,(H,28,29,31,32)/p+1/b5-4+.
What are the key properties of 5-[(E)-2-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]ethenyl]-2H-tetrazole?
5-[(E)-2-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]ethenyl]-2H-tetrazole has a molecular weight of 485.80 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]ethenyl]-2H-tetrazole is sourced from PubChem (CID 59407486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).