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

C20H11ClF6N6 — CID 25152272

IUPAC5-[(E)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]ethenyl]-2H-tetrazole
SMILESFC(F)(F)c1cc(-n2cc(/C=C/c3nn[nH]n3)c(-c3cccc(Cl)c3)n2)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)/b5-4+
InChIKeyICEIMERWRSYXIE-SNAWJCMRSA-N
MW484.79 g/mol
LogP5.91
Rot. Bonds4

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

5-[(E)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]ethenyl]-2H-tetrazole (PubChem CID 25152272) has the molecular formula C20H11ClF6N6 and a molecular weight of 484.79 g/mol. Its IUPAC name is 5-[(E)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]ethenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[(E)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]ethenyl]-2H-tetrazole
PubChem CID25152272
Molecular FormulaC20H11ClF6N6
Molecular Weight484.79 g/mol
Exact Mass484.06
IUPAC Name5-[(E)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]ethenyl]-2H-tetrazole
SMILESFC(F)(F)c1cc(-n2cc(/C=C/c3nn[nH]n3)c(-c3cccc(Cl)c3)n2)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)/b5-4+
InChIKeyICEIMERWRSYXIE-SNAWJCMRSA-N
XLogP5.91
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.79
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]ethenyl]-2H-tetrazole?
The IUPAC name of 5-[(E)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]ethenyl]-2H-tetrazole (CID 25152272) is 5-[(E)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]ethenyl]-2H-tetrazole.
What is the SMILES notation for 5-[(E)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]ethenyl]-2H-tetrazole?
The canonical SMILES for 5-[(E)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]ethenyl]-2H-tetrazole is FC(F)(F)c1cc(-n2cc(/C=C/c3nn[nH]n3)c(-c3cccc(Cl)c3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[(E)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]ethenyl]-2H-tetrazole?
The InChIKey is ICEIMERWRSYXIE-SNAWJCMRSA-N. 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)/b5-4+.
What are the key properties of 5-[(E)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]ethenyl]-2H-tetrazole?
5-[(E)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]ethenyl]-2H-tetrazole has a molecular weight of 484.79 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]ethenyl]-2H-tetrazole is sourced from PubChem (CID 25152272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).