ethene;1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine

C16H21F3N4 — CID 142866690

IUPACethene;1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine
SMILESC=C.C=C/C(=C\C)C1CC(C(F)(F)F)n2ncc(C(=C)N)c2N1
InChIInChI=1S/C14H17F3N4.C2H4/c1-4-9(5-2)11-6-12(14(15,16)17)21-13(20-11)10(7-19-21)8(3)18;1-2/h4-5,7,11-12,20H,1,3,6,18H2,2H3;1-2H2/b9-5+;
InChIKeyDOJCRVMKLLFLPG-SZKNIZGXSA-N
MW326.37 g/mol
LogP4.03
Rot. Bonds3

About ethene;1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine

ethene;1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine (PubChem CID 142866690) has the molecular formula C16H21F3N4 and a molecular weight of 326.37 g/mol. Its IUPAC name is ethene;1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine.

Molecular Properties

Compound Nameethene;1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine
PubChem CID142866690
Molecular FormulaC16H21F3N4
Molecular Weight326.37 g/mol
Exact Mass326.17
IUPAC Nameethene;1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine
SMILESC=C.C=C/C(=C\C)C1CC(C(F)(F)F)n2ncc(C(=C)N)c2N1
InChIInChI=1S/C14H17F3N4.C2H4/c1-4-9(5-2)11-6-12(14(15,16)17)21-13(20-11)10(7-19-21)8(3)18;1-2/h4-5,7,11-12,20H,1,3,6,18H2,2H3;1-2H2/b9-5+;
InChIKeyDOJCRVMKLLFLPG-SZKNIZGXSA-N
XLogP4.03
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol
CID 142866598
5-[(E)-but-1-enyl]-3-(1-ethoxyethenyl)-7-(1,1,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine;ethane;N-ethenylethanimine
CID 142866602
ethane;5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
CID 142866716
(5R)-5-cyclohexa-1,5-dien-1-yl-3-[1-[2-(2-cyclohexa-1,3-dien-1-ylethyl)pyrrolidin-1-yl]ethenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 142866764
5-[(E)-but-1-enyl]-3-(1-ethoxyethenyl)-7-(1,1,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 142866603
1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine
CID 142866691
5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
CID 142866717
N-[1-(4,4-difluorocyclohexyl)-4-ethenylpyrazol-5-yl]-N'-methylcyclobutanecarboximidamide
CID 144135729
ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
CID 142866595
ethane;3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 144807180
5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine
CID 163769091
5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
CID 142866596

Frequently Asked Questions

What is the IUPAC name of ethene;1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine?
The IUPAC name of ethene;1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine (CID 142866690) is ethene;1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine.
What is the SMILES notation for ethene;1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine?
The canonical SMILES for ethene;1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine is C=C.C=C/C(=C\C)C1CC(C(F)(F)F)n2ncc(C(=C)N)c2N1.
What is the InChIKey of ethene;1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine?
The InChIKey is DOJCRVMKLLFLPG-SZKNIZGXSA-N. The full InChI is InChI=1S/C14H17F3N4.C2H4/c1-4-9(5-2)11-6-12(14(15,16)17)21-13(20-11)10(7-19-21)8(3)18;1-2/h4-5,7,11-12,20H,1,3,6,18H2,2H3;1-2H2/b9-5+;.
What are the key properties of ethene;1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine?
ethene;1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine has a molecular weight of 326.37 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine is sourced from PubChem (CID 142866690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).