1-[5-(5-methoxycyclohepta-1,3,5-trien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol

C17H18F3N3O2 — CID 142866589

IUPAC1-[5-(5-methoxycyclohepta-1,3,5-trien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol
SMILESC=C(O)c1cnn2c1NC(C1=CC=CC(OC)=CC1)CC2C(F)(F)F
InChIInChI=1S/C17H18F3N3O2/c1-10(24)13-9-21-23-15(17(18,19)20)8-14(22-16(13)23)11-4-3-5-12(25-2)7-6-11/h3-5,7,9,14-15,22,24H,1,6,8H2,2H3
InChIKeyDAFGXELIOKATMZ-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.12
Rot. Bonds3

About 1-[5-(5-methoxycyclohepta-1,3,5-trien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol

1-[5-(5-methoxycyclohepta-1,3,5-trien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol (PubChem CID 142866589) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 1-[5-(5-methoxycyclohepta-1,3,5-trien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol.

Molecular Properties

Compound Name1-[5-(5-methoxycyclohepta-1,3,5-trien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol
PubChem CID142866589
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name1-[5-(5-methoxycyclohepta-1,3,5-trien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol
SMILESC=C(O)c1cnn2c1NC(C1=CC=CC(OC)=CC1)CC2C(F)(F)F
InChIInChI=1S/C17H18F3N3O2/c1-10(24)13-9-21-23-15(17(18,19)20)8-14(22-16(13)23)11-4-3-5-12(25-2)7-6-11/h3-5,7,9,14-15,22,24H,1,6,8H2,2H3
InChIKeyDAFGXELIOKATMZ-UHFFFAOYSA-N
XLogP4.12
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.12
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-(4-Methoxycyclohepta-3,5-dien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203711
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
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
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-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-(5-methoxycyclohepta-1,3,5-trien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol?
The IUPAC name of 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) is 1-[5-(5-methoxycyclohepta-1,3,5-trien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol.
What is the SMILES notation for 1-[5-(5-methoxycyclohepta-1,3,5-trien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol?
The canonical SMILES for 1-[5-(5-methoxycyclohepta-1,3,5-trien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol is C=C(O)c1cnn2c1NC(C1=CC=CC(OC)=CC1)CC2C(F)(F)F.
What is the InChIKey of 1-[5-(5-methoxycyclohepta-1,3,5-trien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol?
The InChIKey is DAFGXELIOKATMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-10(24)13-9-21-23-15(17(18,19)20)8-14(22-16(13)23)11-4-3-5-12(25-2)7-6-11/h3-5,7,9,14-15,22,24H,1,6,8H2,2H3.
What are the key properties of 1-[5-(5-methoxycyclohepta-1,3,5-trien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol?
1-[5-(5-methoxycyclohepta-1,3,5-trien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol has a molecular weight of 353.34 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-methoxycyclohepta-1,3,5-trien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol is sourced from PubChem (CID 142866589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).