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

C16H16F3N3O — CID 142866615

IUPAC1-[5-cyclohepta-1,3,5-trien-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1cnn2c1NC(C1=CC=CC=CC1)CC2C(F)(F)F
InChIInChI=1S/C16H16F3N3O/c1-10(23)12-9-20-22-14(16(17,18)19)8-13(21-15(12)22)11-6-4-2-3-5-7-11/h2-6,9,13-14,21H,7-8H2,1H3
InChIKeyRAJKNKILASMRLD-UHFFFAOYSA-N
MW323.32 g/mol
LogP3.82
Rot. Bonds2

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

1-[5-cyclohepta-1,3,5-trien-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 142866615) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is 1-[5-cyclohepta-1,3,5-trien-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-cyclohepta-1,3,5-trien-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID142866615
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name1-[5-cyclohepta-1,3,5-trien-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1cnn2c1NC(C1=CC=CC=CC1)CC2C(F)(F)F
InChIInChI=1S/C16H16F3N3O/c1-10(23)12-9-20-22-14(16(17,18)19)8-13(21-15(12)22)11-6-4-2-3-5-7-11/h2-6,9,13-14,21H,7-8H2,1H3
InChIKeyRAJKNKILASMRLD-UHFFFAOYSA-N
XLogP3.82
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
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-Phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]propan-1-one
CID 137203685
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
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
N,N-dicyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142866470
1-[6-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-8-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone;prop-1-yne
CID 142866497
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
N-(3,3-dimethylbutan-2-yl)-5-[(3E)-hexa-1,3,5-trien-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142866585
5-[(3E)-hexa-1,3,5-trien-3-yl]-N-(3-methylbutan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142866693
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclohepta-1,3,5-trien-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 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) is 1-[5-cyclohepta-1,3,5-trien-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 1-[5-cyclohepta-1,3,5-trien-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 1-[5-cyclohepta-1,3,5-trien-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CC(=O)c1cnn2c1NC(C1=CC=CC=CC1)CC2C(F)(F)F.
What is the InChIKey of 1-[5-cyclohepta-1,3,5-trien-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is RAJKNKILASMRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O/c1-10(23)12-9-20-22-14(16(17,18)19)8-13(21-15(12)22)11-6-4-2-3-5-7-11/h2-6,9,13-14,21H,7-8H2,1H3.
What are the key properties of 1-[5-cyclohepta-1,3,5-trien-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
1-[5-cyclohepta-1,3,5-trien-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 323.32 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclohepta-1,3,5-trien-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 142866615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).