[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C22H17F4N7O — CID 4770230

IUPAC[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H17F4N7O/c23-15-4-2-14(3-5-15)16-12-18(22(24,25)26)33-19(29-16)13-17(30-33)20(34)31-8-10-32(11-9-31)21-27-6-1-7-28-21/h1-7,12-13H,8-11H2
InChIKeyGFDXIRIJCYDQMC-UHFFFAOYSA-N
MW471.42 g/mol
LogP3.31
Rot. Bonds3

About [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 4770230) has the molecular formula C22H17F4N7O and a molecular weight of 471.42 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID4770230
Molecular FormulaC22H17F4N7O
Molecular Weight471.42 g/mol
Exact Mass471.14
IUPAC Name[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H17F4N7O/c23-15-4-2-14(3-5-15)16-12-18(22(24,25)26)33-19(29-16)13-17(30-33)20(34)31-8-10-32(11-9-31)21-27-6-1-7-28-21/h1-7,12-13H,8-11H2
InChIKeyGFDXIRIJCYDQMC-UHFFFAOYSA-N
XLogP3.31
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17020675
[5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1111292
5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 655493
3,4-dihydro-1H-isoquinolin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1219631
(4-aminopiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135300427
5-(4-fluorophenyl)-N-(2-hydroxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451686
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19327292
3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 91175371
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19297003
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19294980
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19297284
5-(4-fluorophenyl)-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3122949

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 4770230) is [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is GFDXIRIJCYDQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N7O/c23-15-4-2-14(3-5-15)16-12-18(22(24,25)26)33-19(29-16)13-17(30-33)20(34)31-8-10-32(11-9-31)21-27-6-1-7-28-21/h1-7,12-13H,8-11H2.
What are the key properties of [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 471.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 4770230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).