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

C22H35F3N4O — CID 142866602

IUPAC5-[(E)-but-1-enyl]-3-(1-ethoxyethenyl)-7-(1,1,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine;ethane;N-ethenylethanimine
SMILESC=C(OCC)c1cnn2c1NC(/C=C/CC)CC2C(F)(F)CF.C=C/N=C/C.CC
InChIInChI=1S/C16H22F3N3O.C4H7N.C2H6/c1-4-6-7-12-8-14(16(18,19)10-17)22-15(21-12)13(9-20-22)11(3)23-5-2;1-3-5-4-2;1-2/h6-7,9,12,14,21H,3-5,8,10H2,1-2H3;3-4H,1H2,2H3;1-2H3/b7-6+;5-4+;
InChIKeyKWJHJQASXVIAPM-AXZSHOHOSA-N
MW428.54 g/mol
LogP6.43
Rot. Bonds8

About 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

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 (PubChem CID 142866602) has the molecular formula C22H35F3N4O and a molecular weight of 428.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-3-(1-ethoxyethenyl)-7-(1,1,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine;ethane;N-ethenylethanimine
PubChem CID142866602
Molecular FormulaC22H35F3N4O
Molecular Weight428.54 g/mol
Exact Mass428.28
IUPAC Name5-[(E)-but-1-enyl]-3-(1-ethoxyethenyl)-7-(1,1,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine;ethane;N-ethenylethanimine
SMILESC=C(OCC)c1cnn2c1NC(/C=C/CC)CC2C(F)(F)CF.C=C/N=C/C.CC
InChIInChI=1S/C16H22F3N3O.C4H7N.C2H6/c1-4-6-7-12-8-14(16(18,19)10-17)22-15(21-12)13(9-20-22)11(3)23-5-2;1-3-5-4-2;1-2/h6-7,9,12,14,21H,3-5,8,10H2,1-2H3;3-4H,1H2,2H3;1-2H3/b7-6+;5-4+;
InChIKeyKWJHJQASXVIAPM-AXZSHOHOSA-N
XLogP6.43
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(2E,4E)-5-methoxyhexa-2,4-dien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137203739
ethyl 5-[(3E,6Z)-7-methylnona-3,6,8-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142866517
Ethane;1-[5-(5-methoxycyclohepta-1,3,5-trien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol
CID 142866588
1-[5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol
CID 142866598
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
ethyl 5-[(1E,3Z)-5-(ethylideneamino)penta-1,3-dienyl]-7-(1,1,2-trifluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 173688751
1-[5-(5-Methoxycyclohepta-1,3,5-trien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol
CID 142866589
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(OCC)c1cnn2c1NC(/C=C/CC)CC2C(F)(F)CF.C=C/N=C/C.CC.
What is the InChIKey of 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?
The InChIKey is KWJHJQASXVIAPM-AXZSHOHOSA-N. The full InChI is InChI=1S/C16H22F3N3O.C4H7N.C2H6/c1-4-6-7-12-8-14(16(18,19)10-17)22-15(21-12)13(9-20-22)11(3)23-5-2;1-3-5-4-2;1-2/h6-7,9,12,14,21H,3-5,8,10H2,1-2H3;3-4H,1H2,2H3;1-2H3/b7-6+;5-4+;.
What are the key properties of 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?
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 has a molecular weight of 428.54 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142866602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).