5-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylhepta-2,4-dienamide

C26H22F3N3O — CID 123586107

IUPAC5-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylhepta-2,4-dienamide
SMILESCCC(=CC=C(C)C(N)=O)n1nc(C(F)(F)F)cc1-c1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H22F3N3O/c1-3-19(13-12-16(2)25(30)33)32-22(15-23(31-32)26(27,28)29)24-20-10-6-4-8-17(20)14-18-9-5-7-11-21(18)24/h4-15H,3H2,1-2H3,(H2,30,33)
InChIKeySHCGWFZRTDDZIF-UHFFFAOYSA-N
MW449.48 g/mol
LogP6.56
Rot. Bonds5

About 5-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylhepta-2,4-dienamide

5-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylhepta-2,4-dienamide (PubChem CID 123586107) has the molecular formula C26H22F3N3O and a molecular weight of 449.48 g/mol. Its IUPAC name is 5-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylhepta-2,4-dienamide.

Molecular Properties

Compound Name5-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylhepta-2,4-dienamide
PubChem CID123586107
Molecular FormulaC26H22F3N3O
Molecular Weight449.48 g/mol
Exact Mass449.17
IUPAC Name5-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylhepta-2,4-dienamide
SMILESCCC(=CC=C(C)C(N)=O)n1nc(C(F)(F)F)cc1-c1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H22F3N3O/c1-3-19(13-12-16(2)25(30)33)32-22(15-23(31-32)26(27,28)29)24-20-10-6-4-8-17(20)14-18-9-5-7-11-21(18)24/h4-15H,3H2,1-2H3,(H2,30,33)
InChIKeySHCGWFZRTDDZIF-UHFFFAOYSA-N
XLogP6.56
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylhepta-2,4-dienamide?
The IUPAC name of 5-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylhepta-2,4-dienamide (CID 123586107) is 5-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylhepta-2,4-dienamide.
What is the SMILES notation for 5-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylhepta-2,4-dienamide?
The canonical SMILES for 5-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylhepta-2,4-dienamide is CCC(=CC=C(C)C(N)=O)n1nc(C(F)(F)F)cc1-c1c2ccccc2cc2ccccc12.
What is the InChIKey of 5-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylhepta-2,4-dienamide?
The InChIKey is SHCGWFZRTDDZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O/c1-3-19(13-12-16(2)25(30)33)32-22(15-23(31-32)26(27,28)29)24-20-10-6-4-8-17(20)14-18-9-5-7-11-21(18)24/h4-15H,3H2,1-2H3,(H2,30,33).
What are the key properties of 5-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylhepta-2,4-dienamide?
5-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylhepta-2,4-dienamide has a molecular weight of 449.48 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]-2-methylhepta-2,4-dienamide is sourced from PubChem (CID 123586107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).