1-[5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol

C15H15F3N4O — CID 142866598

IUPAC1-[5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol
SMILESC=C(O)c1cnn2c1NC(C1=CC=CCN=C1)CC2C(F)(F)F
InChIInChI=1S/C15H15F3N4O/c1-9(23)11-8-20-22-13(15(16,17)18)6-12(21-14(11)22)10-4-2-3-5-19-7-10/h2-4,7-8,12-13,21,23H,1,5-6H2
InChIKeyIPQFBTPXYNWULR-UHFFFAOYSA-N
MW324.31 g/mol
LogP3.27
Rot. Bonds2

About 1-[5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol

1-[5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol (PubChem CID 142866598) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is 1-[5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol.

Molecular Properties

Compound Name1-[5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol
PubChem CID142866598
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name1-[5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol
SMILESC=C(O)c1cnn2c1NC(C1=CC=CCN=C1)CC2C(F)(F)F
InChIInChI=1S/C15H15F3N4O/c1-9(23)11-8-20-22-13(15(16,17)18)6-12(21-14(11)22)10-4-2-3-5-19-7-10/h2-4,7-8,12-13,21,23H,1,5-6H2
InChIKeyIPQFBTPXYNWULR-UHFFFAOYSA-N
XLogP3.27
TPSA62.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203630
5-[(3E,5Z)-nona-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203710
5-[(3E,6Z)-deca-1,3,6-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203712
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
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
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
1-(5-cyclohexa-2,4-dien-1-yl-7,7-diethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenol
CID 142866773

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol?
The IUPAC name of 1-[5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol (CID 142866598) is 1-[5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol.
What is the SMILES notation for 1-[5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol?
The canonical SMILES for 1-[5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol is C=C(O)c1cnn2c1NC(C1=CC=CCN=C1)CC2C(F)(F)F.
What is the InChIKey of 1-[5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol?
The InChIKey is IPQFBTPXYNWULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O/c1-9(23)11-8-20-22-13(15(16,17)18)6-12(21-14(11)22)10-4-2-3-5-19-7-10/h2-4,7-8,12-13,21,23H,1,5-6H2.
What are the key properties of 1-[5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol?
1-[5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol has a molecular weight of 324.31 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol is sourced from PubChem (CID 142866598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).