(2E,4Z)-N-(1,3-benzodioxol-5-yl)-6-[5-chloro-4-formyl-3-(trifluoromethyl)pyrazol-1-yl]-N,2-dimethylhepta-2,4,6-trienamide

C21H17ClF3N3O4 — CID 146549339

IUPAC(2E,4Z)-N-(1,3-benzodioxol-5-yl)-6-[5-chloro-4-formyl-3-(trifluoromethyl)pyrazol-1-yl]-N,2-dimethylhepta-2,4,6-trienamide
SMILESC=C(/C=C\C=C(/C)C(=O)N(C)c1ccc2c(c1)OCO2)n1nc(C(F)(F)F)c(C=O)c1Cl
InChIInChI=1S/C21H17ClF3N3O4/c1-12(20(30)27(3)14-7-8-16-17(9-14)32-11-31-16)5-4-6-13(2)28-19(22)15(10-29)18(26-28)21(23,24)25/h4-10H,2,11H2,1,3H3/b6-4-,12-5+
InChIKeyOYRYULZVGWUAAW-GLNLJRCCSA-N
MW467.83 g/mol
LogP4.73
Rot. Bonds6

About (2E,4Z)-N-(1,3-benzodioxol-5-yl)-6-[5-chloro-4-formyl-3-(trifluoromethyl)pyrazol-1-yl]-N,2-dimethylhepta-2,4,6-trienamide

(2E,4Z)-N-(1,3-benzodioxol-5-yl)-6-[5-chloro-4-formyl-3-(trifluoromethyl)pyrazol-1-yl]-N,2-dimethylhepta-2,4,6-trienamide (PubChem CID 146549339) has the molecular formula C21H17ClF3N3O4 and a molecular weight of 467.83 g/mol. Its IUPAC name is (2E,4Z)-N-(1,3-benzodioxol-5-yl)-6-[5-chloro-4-formyl-3-(trifluoromethyl)pyrazol-1-yl]-N,2-dimethylhepta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4Z)-N-(1,3-benzodioxol-5-yl)-6-[5-chloro-4-formyl-3-(trifluoromethyl)pyrazol-1-yl]-N,2-dimethylhepta-2,4,6-trienamide
PubChem CID146549339
Molecular FormulaC21H17ClF3N3O4
Molecular Weight467.83 g/mol
Exact Mass467.09
IUPAC Name(2E,4Z)-N-(1,3-benzodioxol-5-yl)-6-[5-chloro-4-formyl-3-(trifluoromethyl)pyrazol-1-yl]-N,2-dimethylhepta-2,4,6-trienamide
SMILESC=C(/C=C\C=C(/C)C(=O)N(C)c1ccc2c(c1)OCO2)n1nc(C(F)(F)F)c(C=O)c1Cl
InChIInChI=1S/C21H17ClF3N3O4/c1-12(20(30)27(3)14-7-8-16-17(9-14)32-11-31-16)5-4-6-13(2)28-19(22)15(10-29)18(26-28)21(23,24)25/h4-10H,2,11H2,1,3H3/b6-4-,12-5+
InChIKeyOYRYULZVGWUAAW-GLNLJRCCSA-N
XLogP4.73
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.83
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-(1,3-benzodioxol-5-yl)-6-[5-chloro-4-formyl-3-(trifluoromethyl)pyrazol-1-yl]-N,2-dimethylhepta-2,4,6-trienamide?
The IUPAC name of (2E,4Z)-N-(1,3-benzodioxol-5-yl)-6-[5-chloro-4-formyl-3-(trifluoromethyl)pyrazol-1-yl]-N,2-dimethylhepta-2,4,6-trienamide (CID 146549339) is (2E,4Z)-N-(1,3-benzodioxol-5-yl)-6-[5-chloro-4-formyl-3-(trifluoromethyl)pyrazol-1-yl]-N,2-dimethylhepta-2,4,6-trienamide.
What is the SMILES notation for (2E,4Z)-N-(1,3-benzodioxol-5-yl)-6-[5-chloro-4-formyl-3-(trifluoromethyl)pyrazol-1-yl]-N,2-dimethylhepta-2,4,6-trienamide?
The canonical SMILES for (2E,4Z)-N-(1,3-benzodioxol-5-yl)-6-[5-chloro-4-formyl-3-(trifluoromethyl)pyrazol-1-yl]-N,2-dimethylhepta-2,4,6-trienamide is C=C(/C=C\C=C(/C)C(=O)N(C)c1ccc2c(c1)OCO2)n1nc(C(F)(F)F)c(C=O)c1Cl.
What is the InChIKey of (2E,4Z)-N-(1,3-benzodioxol-5-yl)-6-[5-chloro-4-formyl-3-(trifluoromethyl)pyrazol-1-yl]-N,2-dimethylhepta-2,4,6-trienamide?
The InChIKey is OYRYULZVGWUAAW-GLNLJRCCSA-N. The full InChI is InChI=1S/C21H17ClF3N3O4/c1-12(20(30)27(3)14-7-8-16-17(9-14)32-11-31-16)5-4-6-13(2)28-19(22)15(10-29)18(26-28)21(23,24)25/h4-10H,2,11H2,1,3H3/b6-4-,12-5+.
What are the key properties of (2E,4Z)-N-(1,3-benzodioxol-5-yl)-6-[5-chloro-4-formyl-3-(trifluoromethyl)pyrazol-1-yl]-N,2-dimethylhepta-2,4,6-trienamide?
(2E,4Z)-N-(1,3-benzodioxol-5-yl)-6-[5-chloro-4-formyl-3-(trifluoromethyl)pyrazol-1-yl]-N,2-dimethylhepta-2,4,6-trienamide has a molecular weight of 467.83 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-(1,3-benzodioxol-5-yl)-6-[5-chloro-4-formyl-3-(trifluoromethyl)pyrazol-1-yl]-N,2-dimethylhepta-2,4,6-trienamide is sourced from PubChem (CID 146549339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).