3-(4-fluorophenyl)-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one

C16H15F4N3O — CID 19591011

IUPAC3-(4-fluorophenyl)-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1CCC(C(F)(F)F)n2nccc21
InChIInChI=1S/C16H15F4N3O/c17-12-4-1-11(2-5-12)3-6-15(24)22-10-8-13(16(18,19)20)23-14(22)7-9-21-23/h1-2,4-5,7,9,13H,3,6,8,10H2
InChIKeyPAWLMBIUDIPNBW-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.50
Rot. Bonds3

About 3-(4-fluorophenyl)-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one

3-(4-fluorophenyl)-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one (PubChem CID 19591011) has the molecular formula C16H15F4N3O and a molecular weight of 341.31 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one
PubChem CID19591011
Molecular FormulaC16H15F4N3O
Molecular Weight341.31 g/mol
Exact Mass341.12
IUPAC Name3-(4-fluorophenyl)-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1ccc(F)cc1)N1CCC(C(F)(F)F)n2nccc21
InChIInChI=1S/C16H15F4N3O/c17-12-4-1-11(2-5-12)3-6-15(24)22-10-8-13(16(18,19)20)23-14(22)7-9-21-23/h1-2,4-5,7,9,13H,3,6,8,10H2
InChIKeyPAWLMBIUDIPNBW-UHFFFAOYSA-N
XLogP3.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-oxo-3-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propyl]pyrazole-3-carboxylic acid
CID 19494073
1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-4-carboxylic acid
CID 19622377
1-[2-oxo-2-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethyl]pyrazole-3-carboxylic acid
CID 19624250
2-[5-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]pyrazol-1-yl]acetic acid
CID 19482767
(3-methyl-1,2-oxazol-5-yl)-[(7S)-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 1256617
4-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
CID 134577423
3-cyclopentyl-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 134021012
1-[3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 43241961
2,2,2-trifluoro-N-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetamide
CID 108933023
1-[(6S)-13-methyl-6,11-bis(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-3-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 51853148
1-(2-cyclopropylpyrrolidin-1-yl)-3-(4-fluorophenyl)propan-1-one
CID 136523441
1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-fluorophenyl)propan-1-one
CID 56863969

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one (CID 19591011) is 3-(4-fluorophenyl)-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one is O=C(CCc1ccc(F)cc1)N1CCC(C(F)(F)F)n2nccc21.
What is the InChIKey of 3-(4-fluorophenyl)-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one?
The InChIKey is PAWLMBIUDIPNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3O/c17-12-4-1-11(2-5-12)3-6-15(24)22-10-8-13(16(18,19)20)23-14(22)7-9-21-23/h1-2,4-5,7,9,13H,3,6,8,10H2.
What are the key properties of 3-(4-fluorophenyl)-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one?
3-(4-fluorophenyl)-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one has a molecular weight of 341.31 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 19591011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).