(2,2,2-trifluoroacetyl) 1-[3-[2-(4-bromophenyl)ethylamino]propyl]-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylate

C30H26BrF3N4O3 — CID 87760964

IUPAC(2,2,2-trifluoroacetyl) 1-[3-[2-(4-bromophenyl)ethylamino]propyl]-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1cc(-c2ccnc(/C=C/c3ccccc3)c2)nn1CCCNCCc1ccc(Br)cc1
InChIInChI=1S/C30H26BrF3N4O3/c31-24-10-7-22(8-11-24)13-16-35-15-4-18-38-27(28(39)41-29(40)30(32,33)34)20-26(37-38)23-14-17-36-25(19-23)12-9-21-5-2-1-3-6-21/h1-3,5-12,14,17,19-20,35H,4,13,15-16,18H2/b12-9+
InChIKeyWGRNBNGRJKLOID-FMIVXFBMSA-N
MW627.46 g/mol
LogP6.35
Rot. Bonds11

About (2,2,2-trifluoroacetyl) 1-[3-[2-(4-bromophenyl)ethylamino]propyl]-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylate

(2,2,2-trifluoroacetyl) 1-[3-[2-(4-bromophenyl)ethylamino]propyl]-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylate (PubChem CID 87760964) has the molecular formula C30H26BrF3N4O3 and a molecular weight of 627.46 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-[3-[2-(4-bromophenyl)ethylamino]propyl]-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 1-[3-[2-(4-bromophenyl)ethylamino]propyl]-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylate
PubChem CID87760964
Molecular FormulaC30H26BrF3N4O3
Molecular Weight627.46 g/mol
Exact Mass626.11
IUPAC Name(2,2,2-trifluoroacetyl) 1-[3-[2-(4-bromophenyl)ethylamino]propyl]-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1cc(-c2ccnc(/C=C/c3ccccc3)c2)nn1CCCNCCc1ccc(Br)cc1
InChIInChI=1S/C30H26BrF3N4O3/c31-24-10-7-22(8-11-24)13-16-35-15-4-18-38-27(28(39)41-29(40)30(32,33)34)20-26(37-38)23-14-17-36-25(19-23)12-9-21-5-2-1-3-6-21/h1-3,5-12,14,17,19-20,35H,4,13,15-16,18H2/b12-9+
InChIKeyWGRNBNGRJKLOID-FMIVXFBMSA-N
XLogP6.35
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.46
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1-[3-[2-(4-bromophenyl)ethylamino]propyl]-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 1-[3-[2-(4-bromophenyl)ethylamino]propyl]-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylate (CID 87760964) is (2,2,2-trifluoroacetyl) 1-[3-[2-(4-bromophenyl)ethylamino]propyl]-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 1-[3-[2-(4-bromophenyl)ethylamino]propyl]-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 1-[3-[2-(4-bromophenyl)ethylamino]propyl]-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylate is O=C(OC(=O)C(F)(F)F)c1cc(-c2ccnc(/C=C/c3ccccc3)c2)nn1CCCNCCc1ccc(Br)cc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 1-[3-[2-(4-bromophenyl)ethylamino]propyl]-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylate?
The InChIKey is WGRNBNGRJKLOID-FMIVXFBMSA-N. The full InChI is InChI=1S/C30H26BrF3N4O3/c31-24-10-7-22(8-11-24)13-16-35-15-4-18-38-27(28(39)41-29(40)30(32,33)34)20-26(37-38)23-14-17-36-25(19-23)12-9-21-5-2-1-3-6-21/h1-3,5-12,14,17,19-20,35H,4,13,15-16,18H2/b12-9+.
What are the key properties of (2,2,2-trifluoroacetyl) 1-[3-[2-(4-bromophenyl)ethylamino]propyl]-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylate?
(2,2,2-trifluoroacetyl) 1-[3-[2-(4-bromophenyl)ethylamino]propyl]-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylate has a molecular weight of 627.46 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 1-[3-[2-(4-bromophenyl)ethylamino]propyl]-3-[2-[(E)-2-phenylethenyl]-4-pyridinyl]pyrazole-5-carboxylate is sourced from PubChem (CID 87760964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).