ethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

C16H16F3N3O2 — CID 135568187

IUPACethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F
InChIInChI=1S/C16H16F3N3O2/c1-2-24-15(23)11-9-20-22-13(16(17,18)19)8-12(21-14(11)22)10-6-4-3-5-7-10/h3-7,9,12-13,21H,2,8H2,1H3
InChIKeyMCISTSFCCRRJJS-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.72
Rot. Bonds3

About ethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 135568187) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is ethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID135568187
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Nameethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F
InChIInChI=1S/C16H16F3N3O2/c1-2-24-15(23)11-9-20-22-13(16(17,18)19)8-12(21-14(11)22)10-6-4-3-5-7-10/h3-7,9,12-13,21H,2,8H2,1H3
InChIKeyMCISTSFCCRRJJS-UHFFFAOYSA-N
XLogP3.72
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 44574689
5-phenyl-N-(tetrahydro-2-furanylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2975935
7,7-Dimethyl-N-{1-methyl-1-[4-(trifluoromethyl)phenyl]ethyl}-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136030614
4-(1-{[(7,7-Dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-yl)carbonyl]amino}-1-ethylpropyl)benzyl Acetate
CID 136059339
N-{1-Ethyl-1-[4-(trifluoromethyl)phenyl]propyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059340
ethyl 5-amino-1-(4-methylbenzyl)-1H-pyrazole-4-carboxylate
CID 937102
ethyl 5-amino-1-benzyl-1H-pyrazole-4-carboxylate
CID 785810
N-(tert-butyl)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2883919
Ethyl 5-(benzylcarbamoylamino)-1-methylpyrazole-4-carboxylate
CID 44574654
(5S,7R)-N-benzhydryl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136188834
1-adamantyl (5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136199394
Pyrazolo[1,5-a]pyriMidine-3-carboxaMide, N-[(4-fluorophenyl)Methyl]-4,5,6,7-tetrahydro-5-(4-Methylphenyl)-7-(trifluoroMethyl)-, (5R,7S)-
CID 136234639

Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 135568187) is ethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F.
What is the InChIKey of ethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is MCISTSFCCRRJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-2-24-15(23)11-9-20-22-13(16(17,18)19)8-12(21-14(11)22)10-6-4-3-5-7-10/h3-7,9,12-13,21H,2,8H2,1H3.
What are the key properties of ethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 339.32 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 135568187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).