5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine

C18H24F3N3 — CID 142866717

IUPAC5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
SMILESC=C/C(=C\C=C/C)CC1CC(C)(C(F)(F)F)n2ncc(CC)c2N1
InChIInChI=1S/C18H24F3N3/c1-5-8-9-13(6-2)10-15-11-17(4,18(19,20)21)24-16(23-15)14(7-3)12-22-24/h5-6,8-9,12,15,23H,2,7,10-11H2,1,3-4H3/b8-5-,13-9+
InChIKeyFVQFIDIZWFOZOM-IOVBKEQOSA-N
MW339.41 g/mol
LogP4.99
Rot. Bonds5

About 5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine

5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine (PubChem CID 142866717) has the molecular formula C18H24F3N3 and a molecular weight of 339.41 g/mol. Its IUPAC name is 5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
PubChem CID142866717
Molecular FormulaC18H24F3N3
Molecular Weight339.41 g/mol
Exact Mass339.19
IUPAC Name5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
SMILESC=C/C(=C\C=C/C)CC1CC(C)(C(F)(F)F)n2ncc(CC)c2N1
InChIInChI=1S/C18H24F3N3/c1-5-8-9-13(6-2)10-15-11-17(4,18(19,20)21)24-16(23-15)14(7-3)12-22-24/h5-6,8-9,12,15,23H,2,7,10-11H2,1,3-4H3/b8-5-,13-9+
InChIKeyFVQFIDIZWFOZOM-IOVBKEQOSA-N
XLogP4.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(2Z,4Z)-1-fluorohepta-2,4-dien-2-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 137203639
1-[5-Cyclohepta-1,3,5-trien-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 142866615
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
7-(Difluoromethyl)-3-ethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
CID 136841167
3-ethyl-5-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
CID 136841183
3-ethyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
CID 136841204
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
7-(difluoromethyl)-3-ethyl-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
CID 165475487
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

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 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) is 5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine is C=C/C(=C\C=C/C)CC1CC(C)(C(F)(F)F)n2ncc(CC)c2N1.
What is the InChIKey of 5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?
The InChIKey is FVQFIDIZWFOZOM-IOVBKEQOSA-N. The full InChI is InChI=1S/C18H24F3N3/c1-5-8-9-13(6-2)10-15-11-17(4,18(19,20)21)24-16(23-15)14(7-3)12-22-24/h5-6,8-9,12,15,23H,2,7,10-11H2,1,3-4H3/b8-5-,13-9+.
What are the key properties of 5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?
5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine has a molecular weight of 339.41 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 142866717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).