(4-benzhydrylpiperazin-4-ium-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C29H25F3N5OS+ — CID 5189059

IUPAC(4-benzhydrylpiperazin-4-ium-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H24F3N5OS/c30-29(31,32)25-18-22(24-12-7-17-39-24)33-26-19-23(34-37(25)26)28(38)36-15-13-35(14-16-36)27(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,17-19,27H,13-16H2/p+1
InChIKeyISMCHRGLPYQNBT-UHFFFAOYSA-O
MW548.61 g/mol
LogP4.61
Rot. Bonds5

About (4-benzhydrylpiperazin-4-ium-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

(4-benzhydrylpiperazin-4-ium-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 5189059) has the molecular formula C29H25F3N5OS+ and a molecular weight of 548.61 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-4-ium-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-4-ium-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID5189059
Molecular FormulaC29H25F3N5OS+
Molecular Weight548.61 g/mol
Exact Mass548.17
IUPAC Name(4-benzhydrylpiperazin-4-ium-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H24F3N5OS/c30-29(31,32)25-18-22(24-12-7-17-39-24)33-26-19-23(34-37(25)26)28(38)36-15-13-35(14-16-36)27(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,17-19,27H,13-16H2/p+1
InChIKeyISMCHRGLPYQNBT-UHFFFAOYSA-O
XLogP4.61
TPSA54.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 68953040
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19441516
N-phenyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453631
(4-benzhydrylpiperazin-4-ium-1-yl)-[11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone
CID 5045228
[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
(3,5-dimethylpyrazol-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 4771724
N,N-dicyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19575350
[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 51548437
N'-(furan-2-carbonyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1043290
N-(5-methyl-2-phenylpyrazol-3-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1494222
N-(3-morpholin-4-ium-4-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2258968
N-(1-methylpyrazol-3-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453752

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 5189059) is (4-benzhydrylpiperazin-4-ium-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-4-ium-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-4-ium-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-4-ium-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is ISMCHRGLPYQNBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H24F3N5OS/c30-29(31,32)25-18-22(24-12-7-17-39-24)33-26-19-23(34-37(25)26)28(38)36-15-13-35(14-16-36)27(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,17-19,27H,13-16H2/p+1.
What are the key properties of (4-benzhydrylpiperazin-4-ium-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
(4-benzhydrylpiperazin-4-ium-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 548.61 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-4-ium-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 5189059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).