5-amino-1-[(4E,6E)-4-ethenyl-8,8,8-trifluoro-2,2,7-trimethylocta-4,6-dien-3-yl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

C19H24F6N4O — CID 155112295

IUPAC5-amino-1-[(4E,6E)-4-ethenyl-8,8,8-trifluoro-2,2,7-trimethylocta-4,6-dien-3-yl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)C(n1nc(CC(F)(F)F)c(C(N)=O)c1N)C(C)(C)C
InChIInChI=1S/C19H24F6N4O/c1-6-11(8-7-10(2)19(23,24)25)14(17(3,4)5)29-15(26)13(16(27)30)12(28-29)9-18(20,21)22/h6-8,14H,1,9,26H2,2-5H3,(H2,27,30)/b10-7+,11-8+
InChIKeyPYNHIUWOZZQXLX-AMMQDNIMSA-N
MW438.42 g/mol
LogP4.88
Rot. Bonds6

About 5-amino-1-[(4E,6E)-4-ethenyl-8,8,8-trifluoro-2,2,7-trimethylocta-4,6-dien-3-yl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

5-amino-1-[(4E,6E)-4-ethenyl-8,8,8-trifluoro-2,2,7-trimethylocta-4,6-dien-3-yl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (PubChem CID 155112295) has the molecular formula C19H24F6N4O and a molecular weight of 438.42 g/mol. Its IUPAC name is 5-amino-1-[(4E,6E)-4-ethenyl-8,8,8-trifluoro-2,2,7-trimethylocta-4,6-dien-3-yl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(4E,6E)-4-ethenyl-8,8,8-trifluoro-2,2,7-trimethylocta-4,6-dien-3-yl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
PubChem CID155112295
Molecular FormulaC19H24F6N4O
Molecular Weight438.42 g/mol
Exact Mass438.19
IUPAC Name5-amino-1-[(4E,6E)-4-ethenyl-8,8,8-trifluoro-2,2,7-trimethylocta-4,6-dien-3-yl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)C(n1nc(CC(F)(F)F)c(C(N)=O)c1N)C(C)(C)C
InChIInChI=1S/C19H24F6N4O/c1-6-11(8-7-10(2)19(23,24)25)14(17(3,4)5)29-15(26)13(16(27)30)12(28-29)9-18(20,21)22/h6-8,14H,1,9,26H2,2-5H3,(H2,27,30)/b10-7+,11-8+
InChIKeyPYNHIUWOZZQXLX-AMMQDNIMSA-N
XLogP4.88
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4E,6E)-4-ethenyl-8,8,8-trifluoro-2,2,7-trimethylocta-4,6-dien-3-yl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(4E,6E)-4-ethenyl-8,8,8-trifluoro-2,2,7-trimethylocta-4,6-dien-3-yl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (CID 155112295) is 5-amino-1-[(4E,6E)-4-ethenyl-8,8,8-trifluoro-2,2,7-trimethylocta-4,6-dien-3-yl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(4E,6E)-4-ethenyl-8,8,8-trifluoro-2,2,7-trimethylocta-4,6-dien-3-yl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(4E,6E)-4-ethenyl-8,8,8-trifluoro-2,2,7-trimethylocta-4,6-dien-3-yl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is C=C/C(=C\C=C(/C)C(F)(F)F)C(n1nc(CC(F)(F)F)c(C(N)=O)c1N)C(C)(C)C.
What is the InChIKey of 5-amino-1-[(4E,6E)-4-ethenyl-8,8,8-trifluoro-2,2,7-trimethylocta-4,6-dien-3-yl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The InChIKey is PYNHIUWOZZQXLX-AMMQDNIMSA-N. The full InChI is InChI=1S/C19H24F6N4O/c1-6-11(8-7-10(2)19(23,24)25)14(17(3,4)5)29-15(26)13(16(27)30)12(28-29)9-18(20,21)22/h6-8,14H,1,9,26H2,2-5H3,(H2,27,30)/b10-7+,11-8+.
What are the key properties of 5-amino-1-[(4E,6E)-4-ethenyl-8,8,8-trifluoro-2,2,7-trimethylocta-4,6-dien-3-yl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
5-amino-1-[(4E,6E)-4-ethenyl-8,8,8-trifluoro-2,2,7-trimethylocta-4,6-dien-3-yl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide has a molecular weight of 438.42 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4E,6E)-4-ethenyl-8,8,8-trifluoro-2,2,7-trimethylocta-4,6-dien-3-yl]-3-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 155112295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).