5-ethenyl-N-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]-4-[(E)-2-[[(E)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]hept-2-enylidene]amino]ethenyl]-1H-pyrazole-3-carboxamide

C26H37F3N8O — CID 155152098

IUPAC5-ethenyl-N-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]-4-[(E)-2-[[(E)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]hept-2-enylidene]amino]ethenyl]-1H-pyrazole-3-carboxamide
SMILESC=Cc1[nH]nc(C(=O)NCCNCCN(C)CC)c1/C=C/N=C(\C=C\CCCC)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C26H37F3N8O/c1-5-8-9-10-11-22(20-18-33-36-24(20)26(27,28)29)31-13-12-19-21(6-2)34-35-23(19)25(38)32-15-14-30-16-17-37(4)7-3/h6,10-13,18,30H,2,5,7-9,14-17H2,1,3-4H3,(H,32,38)(H,33,36)(H,34,35)/b11-10+,13-12+,31-22+
InChIKeyQCCFHTNXWGOPLD-SPYRPODBSA-N
MW534.63 g/mol
LogP4.27
Rot. Bonds16

About 5-ethenyl-N-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]-4-[(E)-2-[[(E)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]hept-2-enylidene]amino]ethenyl]-1H-pyrazole-3-carboxamide

5-ethenyl-N-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]-4-[(E)-2-[[(E)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]hept-2-enylidene]amino]ethenyl]-1H-pyrazole-3-carboxamide (PubChem CID 155152098) has the molecular formula C26H37F3N8O and a molecular weight of 534.63 g/mol. Its IUPAC name is 5-ethenyl-N-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]-4-[(E)-2-[[(E)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]hept-2-enylidene]amino]ethenyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-ethenyl-N-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]-4-[(E)-2-[[(E)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]hept-2-enylidene]amino]ethenyl]-1H-pyrazole-3-carboxamide
PubChem CID155152098
Molecular FormulaC26H37F3N8O
Molecular Weight534.63 g/mol
Exact Mass534.30
IUPAC Name5-ethenyl-N-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]-4-[(E)-2-[[(E)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]hept-2-enylidene]amino]ethenyl]-1H-pyrazole-3-carboxamide
SMILESC=Cc1[nH]nc(C(=O)NCCNCCN(C)CC)c1/C=C/N=C(\C=C\CCCC)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C26H37F3N8O/c1-5-8-9-10-11-22(20-18-33-36-24(20)26(27,28)29)31-13-12-19-21(6-2)34-35-23(19)25(38)32-15-14-30-16-17-37(4)7-3/h6,10-13,18,30H,2,5,7-9,14-17H2,1,3-4H3,(H,32,38)(H,33,36)(H,34,35)/b11-10+,13-12+,31-22+
InChIKeyQCCFHTNXWGOPLD-SPYRPODBSA-N
XLogP4.27
TPSA114.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-N-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]-4-[(E)-2-[[(E)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]hept-2-enylidene]amino]ethenyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-ethenyl-N-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]-4-[(E)-2-[[(E)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]hept-2-enylidene]amino]ethenyl]-1H-pyrazole-3-carboxamide (CID 155152098) is 5-ethenyl-N-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]-4-[(E)-2-[[(E)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]hept-2-enylidene]amino]ethenyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-ethenyl-N-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]-4-[(E)-2-[[(E)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]hept-2-enylidene]amino]ethenyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-ethenyl-N-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]-4-[(E)-2-[[(E)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]hept-2-enylidene]amino]ethenyl]-1H-pyrazole-3-carboxamide is C=Cc1[nH]nc(C(=O)NCCNCCN(C)CC)c1/C=C/N=C(\C=C\CCCC)c1cn[nH]c1C(F)(F)F.
What is the InChIKey of 5-ethenyl-N-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]-4-[(E)-2-[[(E)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]hept-2-enylidene]amino]ethenyl]-1H-pyrazole-3-carboxamide?
The InChIKey is QCCFHTNXWGOPLD-SPYRPODBSA-N. The full InChI is InChI=1S/C26H37F3N8O/c1-5-8-9-10-11-22(20-18-33-36-24(20)26(27,28)29)31-13-12-19-21(6-2)34-35-23(19)25(38)32-15-14-30-16-17-37(4)7-3/h6,10-13,18,30H,2,5,7-9,14-17H2,1,3-4H3,(H,32,38)(H,33,36)(H,34,35)/b11-10+,13-12+,31-22+.
What are the key properties of 5-ethenyl-N-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]-4-[(E)-2-[[(E)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]hept-2-enylidene]amino]ethenyl]-1H-pyrazole-3-carboxamide?
5-ethenyl-N-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]-4-[(E)-2-[[(E)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]hept-2-enylidene]amino]ethenyl]-1H-pyrazole-3-carboxamide has a molecular weight of 534.63 g/mol, XLogP of 4.27, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-N-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]-4-[(E)-2-[[(E)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]hept-2-enylidene]amino]ethenyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 155152098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).