N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C15H13F3N4O — CID 6908230

IUPACN-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N/N=C/C=C/c1ccccc1
InChIInChI=1S/C15H13F3N4O/c16-15(17,18)13-8-10-22(21-13)11-14(23)20-19-9-4-7-12-5-2-1-3-6-12/h1-10H,11H2,(H,20,23)/b7-4+,19-9+
InChIKeyUHGXCXYOAIDJON-DJWBSWRTSA-N
MW322.29 g/mol
LogP2.72
Rot. Bonds5

About N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 6908230) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID6908230
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC NameN-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N/N=C/C=C/c1ccccc1
InChIInChI=1S/C15H13F3N4O/c16-15(17,18)13-8-10-22(21-13)11-14(23)20-19-9-4-7-12-5-2-1-3-6-12/h1-10H,11H2,(H,20,23)/b7-4+,19-9+
InChIKeyUHGXCXYOAIDJON-DJWBSWRTSA-N
XLogP2.72
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-acetamidophenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2396992
N-(cinnamylideneamino)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 4027824
trimethyl-[2-oxo-2-[2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]azanium
CID 173017533
2-[3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6902015
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 6901798
trimethyl-[2-oxo-2-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]azanium chloride
CID 87145992
N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 6904711
N-(cinnamylideneamino)-2-phenylacetamide
CID 562559
3-phenyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]prop-2-enamide
CID 91939659
(E)-3-phenyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]prop-2-enamide
CID 71808009
N-[(E)-2,3-dihydroinden-1-ylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 7789881
N-but-3-enyl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 113466073

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 6908230) is N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1ccc(C(F)(F)F)n1)N/N=C/C=C/c1ccccc1.
What is the InChIKey of N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is UHGXCXYOAIDJON-DJWBSWRTSA-N. The full InChI is InChI=1S/C15H13F3N4O/c16-15(17,18)13-8-10-22(21-13)11-14(23)20-19-9-4-7-12-5-2-1-3-6-12/h1-10H,11H2,(H,20,23)/b7-4+,19-9+.
What are the key properties of N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 322.29 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 6908230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).