[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone

C23H24ClF4N5O — CID 19441737

IUPAC[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCC(C)(C)c1cc(C(F)(F)F)n2nc(C(=O)N3CCN(Cc4ccc(F)cc4Cl)CC3)cc2n1
InChIInChI=1S/C23H24ClF4N5O/c1-22(2,3)18-12-19(23(26,27)28)33-20(29-18)11-17(30-33)21(34)32-8-6-31(7-9-32)13-14-4-5-15(25)10-16(14)24/h4-5,10-12H,6-9,13H2,1-3H3
InChIKeyQJAMLPXRGBMWGY-UHFFFAOYSA-N
MW497.92 g/mol
LogP4.80
Rot. Bonds3

About [5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone

[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19441737) has the molecular formula C23H24ClF4N5O and a molecular weight of 497.92 g/mol. Its IUPAC name is [5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19441737
Molecular FormulaC23H24ClF4N5O
Molecular Weight497.92 g/mol
Exact Mass497.16
IUPAC Name[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCC(C)(C)c1cc(C(F)(F)F)n2nc(C(=O)N3CCN(Cc4ccc(F)cc4Cl)CC3)cc2n1
InChIInChI=1S/C23H24ClF4N5O/c1-22(2,3)18-12-19(23(26,27)28)33-20(29-18)11-17(30-33)21(34)32-8-6-31(7-9-32)13-14-4-5-15(25)10-16(14)24/h4-5,10-12H,6-9,13H2,1-3H3
InChIKeyQJAMLPXRGBMWGY-UHFFFAOYSA-N
XLogP4.80
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.92
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19441498
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19441424
[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-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 19478973
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 56817573
[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19441599
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 19279205
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19297284
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 19279469
5-tert-butyl-N-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19466177

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19441737) is [5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone is CC(C)(C)c1cc(C(F)(F)F)n2nc(C(=O)N3CCN(Cc4ccc(F)cc4Cl)CC3)cc2n1.
What is the InChIKey of [5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is QJAMLPXRGBMWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF4N5O/c1-22(2,3)18-12-19(23(26,27)28)33-20(29-18)11-17(30-33)21(34)32-8-6-31(7-9-32)13-14-4-5-15(25)10-16(14)24/h4-5,10-12H,6-9,13H2,1-3H3.
What are the key properties of [5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone?
[5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 497.92 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19441737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).