4-[2-(3-bromophenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole;1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethane-1,2-dione

C26H16Br2F6N4O2 — CID 158895865

IUPAC4-[2-(3-bromophenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole;1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethane-1,2-dione
SMILESFC(F)(F)Cn1cc(C#Cc2cccc(Br)c2)cn1.O=C(C(=O)c1cnn(CC(F)(F)F)c1)c1cccc(Br)c1
InChIInChI=1S/C13H8BrF3N2O2.C13H8BrF3N2/c14-10-3-1-2-8(4-10)11(20)12(21)9-5-18-19(6-9)7-13(15,16)17;14-12-3-1-2-10(6-12)4-5-11-7-18-19(8-11)9-13(15,16)17/h1-6H,7H2;1-3,6-8H,9H2
InChIKeyJEUZZYIZGMQDSR-UHFFFAOYSA-N
MW690.24 g/mol
LogP6.88
Rot. Bonds5

About 4-[2-(3-bromophenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole;1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethane-1,2-dione

4-[2-(3-bromophenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole;1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethane-1,2-dione (PubChem CID 158895865) has the molecular formula C26H16Br2F6N4O2 and a molecular weight of 690.24 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole;1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethane-1,2-dione.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole;1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethane-1,2-dione
PubChem CID158895865
Molecular FormulaC26H16Br2F6N4O2
Molecular Weight690.24 g/mol
Exact Mass687.95
IUPAC Name4-[2-(3-bromophenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole;1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethane-1,2-dione
SMILESFC(F)(F)Cn1cc(C#Cc2cccc(Br)c2)cn1.O=C(C(=O)c1cnn(CC(F)(F)F)c1)c1cccc(Br)c1
InChIInChI=1S/C13H8BrF3N2O2.C13H8BrF3N2/c14-10-3-1-2-8(4-10)11(20)12(21)9-5-18-19(6-9)7-13(15,16)17;14-12-3-1-2-10(6-12)4-5-11-7-18-19(8-11)9-13(15,16)17/h1-6H,7H2;1-3,6-8H,9H2
InChIKeyJEUZZYIZGMQDSR-UHFFFAOYSA-N
XLogP6.88
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.24
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole;1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethane-1,2-dione?
The IUPAC name of 4-[2-(3-bromophenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole;1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethane-1,2-dione (CID 158895865) is 4-[2-(3-bromophenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole;1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethane-1,2-dione.
What is the SMILES notation for 4-[2-(3-bromophenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole;1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethane-1,2-dione?
The canonical SMILES for 4-[2-(3-bromophenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole;1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethane-1,2-dione is FC(F)(F)Cn1cc(C#Cc2cccc(Br)c2)cn1.O=C(C(=O)c1cnn(CC(F)(F)F)c1)c1cccc(Br)c1.
What is the InChIKey of 4-[2-(3-bromophenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole;1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethane-1,2-dione?
The InChIKey is JEUZZYIZGMQDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2O2.C13H8BrF3N2/c14-10-3-1-2-8(4-10)11(20)12(21)9-5-18-19(6-9)7-13(15,16)17;14-12-3-1-2-10(6-12)4-5-11-7-18-19(8-11)9-13(15,16)17/h1-6H,7H2;1-3,6-8H,9H2.
What are the key properties of 4-[2-(3-bromophenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole;1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethane-1,2-dione?
4-[2-(3-bromophenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole;1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethane-1,2-dione has a molecular weight of 690.24 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)ethynyl]-1-(2,2,2-trifluoroethyl)pyrazole;1-(3-bromophenyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethane-1,2-dione is sourced from PubChem (CID 158895865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).