(2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethenyl]penta-2,4-dien-1-imine

C22H22F3N3S — CID 140648723

IUPAC(2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethenyl]penta-2,4-dien-1-imine
SMILESC=C(/N=C/C=C/C=C/c1ccc(C#CCCCCC)s1)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C22H22F3N3S/c1-3-4-5-6-8-11-18-13-14-19(29-18)12-9-7-10-15-26-17(2)20-16-21(28-27-20)22(23,24)25/h7,9-10,12-16H,2-6H2,1H3,(H,27,28)/b10-7+,12-9+,26-15+
InChIKeyNFTIFDNXMILCRC-DXUGWRLSSA-N
MW417.50 g/mol
LogP6.73
Rot. Bonds8

About (2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethenyl]penta-2,4-dien-1-imine

(2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethenyl]penta-2,4-dien-1-imine (PubChem CID 140648723) has the molecular formula C22H22F3N3S and a molecular weight of 417.50 g/mol. Its IUPAC name is (2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethenyl]penta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethenyl]penta-2,4-dien-1-imine
PubChem CID140648723
Molecular FormulaC22H22F3N3S
Molecular Weight417.50 g/mol
Exact Mass417.15
IUPAC Name(2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethenyl]penta-2,4-dien-1-imine
SMILESC=C(/N=C/C=C/C=C/c1ccc(C#CCCCCC)s1)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C22H22F3N3S/c1-3-4-5-6-8-11-18-13-14-19(29-18)12-9-7-10-15-26-17(2)20-16-21(28-27-20)22(23,24)25/h7,9-10,12-16H,2-6H2,1H3,(H,27,28)/b10-7+,12-9+,26-15+
InChIKeyNFTIFDNXMILCRC-DXUGWRLSSA-N
XLogP6.73
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.50
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethenyl]penta-2,4-dien-1-imine?
The IUPAC name of (2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethenyl]penta-2,4-dien-1-imine (CID 140648723) is (2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethenyl]penta-2,4-dien-1-imine.
What is the SMILES notation for (2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethenyl]penta-2,4-dien-1-imine?
The canonical SMILES for (2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethenyl]penta-2,4-dien-1-imine is C=C(/N=C/C=C/C=C/c1ccc(C#CCCCCC)s1)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of (2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethenyl]penta-2,4-dien-1-imine?
The InChIKey is NFTIFDNXMILCRC-DXUGWRLSSA-N. The full InChI is InChI=1S/C22H22F3N3S/c1-3-4-5-6-8-11-18-13-14-19(29-18)12-9-7-10-15-26-17(2)20-16-21(28-27-20)22(23,24)25/h7,9-10,12-16H,2-6H2,1H3,(H,27,28)/b10-7+,12-9+,26-15+.
What are the key properties of (2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethenyl]penta-2,4-dien-1-imine?
(2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethenyl]penta-2,4-dien-1-imine has a molecular weight of 417.50 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(5-hept-1-ynylthiophen-2-yl)-N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethenyl]penta-2,4-dien-1-imine is sourced from PubChem (CID 140648723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).