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

C14H17F3N4 — CID 142866691

IUPAC1-[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)C1CC(C(F)(F)F)n2ncc(C(=C)N)c2N1
InChIInChI=1S/C14H17F3N4/c1-4-9(5-2)11-6-12(14(15,16)17)21-13(20-11)10(7-19-21)8(3)18/h4-5,7,11-12,20H,1,3,6,18H2,2H3/b9-5+
InChIKeyGUXOKXQSNUVPHC-WEVVVXLNSA-N
MW298.31 g/mol
LogP3.23
Rot. Bonds3

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

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 142866691) has the molecular formula C14H17F3N4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 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 Name1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine
PubChem CID142866691
Molecular FormulaC14H17F3N4
Molecular Weight298.31 g/mol
Exact Mass298.14
IUPAC Name1-[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)C1CC(C(F)(F)F)n2ncc(C(=C)N)c2N1
InChIInChI=1S/C14H17F3N4/c1-4-9(5-2)11-6-12(14(15,16)17)21-13(20-11)10(7-19-21)8(3)18/h4-5,7,11-12,20H,1,3,6,18H2,2H3/b9-5+
InChIKeyGUXOKXQSNUVPHC-WEVVVXLNSA-N
XLogP3.23
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
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
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
Ethane;3-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 170734184
3,5-dimethyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
CID 136837486
5-[(E)-but-1-enyl]-3-(1-ethoxyethenyl)-7-(1,1,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 142866603
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
7-(difluoromethyl)-3,5-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
CID 165475483
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

Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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)C1CC(C(F)(F)F)n2ncc(C(=C)N)c2N1.
What is the InChIKey of 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 GUXOKXQSNUVPHC-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H17F3N4/c1-4-9(5-2)11-6-12(14(15,16)17)21-13(20-11)10(7-19-21)8(3)18/h4-5,7,11-12,20H,1,3,6,18H2,2H3/b9-5+.
What are the key properties of 1-[5-[(3E)-penta-1,3-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenamine?
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 298.31 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 142866691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).