N-[(Z,3Z)-3-ethylidenehept-1-enyl]methanimine;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone

C21H26F3N3OS — CID 143534091

IUPACN-[(Z,3Z)-3-ethylidenehept-1-enyl]methanimine;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone
SMILESC=N/C=C\C(=C/C)CCCC.CC(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
InChIInChI=1S/C11H9F3N2OS.C10H17N/c1-6(17)8-3-4-9(18-8)7-5-10(11(12,13)14)16(2)15-7;1-4-6-7-10(5-2)8-9-11-3/h3-5H,1-2H3;5,8-9H,3-4,6-7H2,1-2H3/b;9-8-,10-5-
InChIKeyKQAJBQPLSJEPEM-MUNAXQSOSA-N
MW425.52 g/mol
LogP6.71
Rot. Bonds7

About N-[(Z,3Z)-3-ethylidenehept-1-enyl]methanimine;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone

N-[(Z,3Z)-3-ethylidenehept-1-enyl]methanimine;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone (PubChem CID 143534091) has the molecular formula C21H26F3N3OS and a molecular weight of 425.52 g/mol. Its IUPAC name is N-[(Z,3Z)-3-ethylidenehept-1-enyl]methanimine;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound NameN-[(Z,3Z)-3-ethylidenehept-1-enyl]methanimine;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone
PubChem CID143534091
Molecular FormulaC21H26F3N3OS
Molecular Weight425.52 g/mol
Exact Mass425.17
IUPAC NameN-[(Z,3Z)-3-ethylidenehept-1-enyl]methanimine;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone
SMILESC=N/C=C\C(=C/C)CCCC.CC(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
InChIInChI=1S/C11H9F3N2OS.C10H17N/c1-6(17)8-3-4-9(18-8)7-5-10(11(12,13)14)16(2)15-7;1-4-6-7-10(5-2)8-9-11-3/h3-5H,1-2H3;5,8-9H,3-4,6-7H2,1-2H3/b;9-8-,10-5-
InChIKeyKQAJBQPLSJEPEM-MUNAXQSOSA-N
XLogP6.71
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z,3Z)-3-ethylidenehept-1-enyl]methanimine;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone?
The IUPAC name of N-[(Z,3Z)-3-ethylidenehept-1-enyl]methanimine;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone (CID 143534091) is N-[(Z,3Z)-3-ethylidenehept-1-enyl]methanimine;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for N-[(Z,3Z)-3-ethylidenehept-1-enyl]methanimine;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone?
The canonical SMILES for N-[(Z,3Z)-3-ethylidenehept-1-enyl]methanimine;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone is C=N/C=C\C(=C/C)CCCC.CC(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1.
What is the InChIKey of N-[(Z,3Z)-3-ethylidenehept-1-enyl]methanimine;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone?
The InChIKey is KQAJBQPLSJEPEM-MUNAXQSOSA-N. The full InChI is InChI=1S/C11H9F3N2OS.C10H17N/c1-6(17)8-3-4-9(18-8)7-5-10(11(12,13)14)16(2)15-7;1-4-6-7-10(5-2)8-9-11-3/h3-5H,1-2H3;5,8-9H,3-4,6-7H2,1-2H3/b;9-8-,10-5-.
What are the key properties of N-[(Z,3Z)-3-ethylidenehept-1-enyl]methanimine;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone?
N-[(Z,3Z)-3-ethylidenehept-1-enyl]methanimine;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone has a molecular weight of 425.52 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,3Z)-3-ethylidenehept-1-enyl]methanimine;1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 143534091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).