(2E,4Z)-N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4,5-dimethoxyhepta-2,4,6-trienamide

C20H19BrF3N3O3 — CID 126574884

IUPAC(2E,4Z)-N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4,5-dimethoxyhepta-2,4,6-trienamide
SMILESC=C/C(OC)=C(\C=C\C(=O)Nc1c(-c2ccc(Br)cc2)c(C(F)(F)F)nn1C)OC
InChIInChI=1S/C20H19BrF3N3O3/c1-5-14(29-3)15(30-4)10-11-16(28)25-19-17(12-6-8-13(21)9-7-12)18(20(22,23)24)26-27(19)2/h5-11H,1H2,2-4H3,(H,25,28)/b11-10+,15-14-
InChIKeyLEYJFLSLEQJGID-RZTSRGAQSA-N
MW486.29 g/mol
LogP5.05
Rot. Bonds7

About (2E,4Z)-N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4,5-dimethoxyhepta-2,4,6-trienamide

(2E,4Z)-N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4,5-dimethoxyhepta-2,4,6-trienamide (PubChem CID 126574884) has the molecular formula C20H19BrF3N3O3 and a molecular weight of 486.29 g/mol. Its IUPAC name is (2E,4Z)-N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4,5-dimethoxyhepta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4Z)-N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4,5-dimethoxyhepta-2,4,6-trienamide
PubChem CID126574884
Molecular FormulaC20H19BrF3N3O3
Molecular Weight486.29 g/mol
Exact Mass485.06
IUPAC Name(2E,4Z)-N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4,5-dimethoxyhepta-2,4,6-trienamide
SMILESC=C/C(OC)=C(\C=C\C(=O)Nc1c(-c2ccc(Br)cc2)c(C(F)(F)F)nn1C)OC
InChIInChI=1S/C20H19BrF3N3O3/c1-5-14(29-3)15(30-4)10-11-16(28)25-19-17(12-6-8-13(21)9-7-12)18(20(22,23)24)26-27(19)2/h5-11H,1H2,2-4H3,(H,25,28)/b11-10+,15-14-
InChIKeyLEYJFLSLEQJGID-RZTSRGAQSA-N
XLogP5.05
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.29
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4,5-dimethoxyhepta-2,4,6-trienamide?
The IUPAC name of (2E,4Z)-N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4,5-dimethoxyhepta-2,4,6-trienamide (CID 126574884) is (2E,4Z)-N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4,5-dimethoxyhepta-2,4,6-trienamide.
What is the SMILES notation for (2E,4Z)-N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4,5-dimethoxyhepta-2,4,6-trienamide?
The canonical SMILES for (2E,4Z)-N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4,5-dimethoxyhepta-2,4,6-trienamide is C=C/C(OC)=C(\C=C\C(=O)Nc1c(-c2ccc(Br)cc2)c(C(F)(F)F)nn1C)OC.
What is the InChIKey of (2E,4Z)-N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4,5-dimethoxyhepta-2,4,6-trienamide?
The InChIKey is LEYJFLSLEQJGID-RZTSRGAQSA-N. The full InChI is InChI=1S/C20H19BrF3N3O3/c1-5-14(29-3)15(30-4)10-11-16(28)25-19-17(12-6-8-13(21)9-7-12)18(20(22,23)24)26-27(19)2/h5-11H,1H2,2-4H3,(H,25,28)/b11-10+,15-14-.
What are the key properties of (2E,4Z)-N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4,5-dimethoxyhepta-2,4,6-trienamide?
(2E,4Z)-N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4,5-dimethoxyhepta-2,4,6-trienamide has a molecular weight of 486.29 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4,5-dimethoxyhepta-2,4,6-trienamide is sourced from PubChem (CID 126574884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).