(4-benzylpiperazin-4-ium-1-yl)-[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C26H24ClF3N5O+ — CID 7122882

IUPAC(4-benzylpiperazin-4-ium-1-yl)-[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)c(Cl)c3n2)cc1
InChIInChI=1S/C26H23ClF3N5O/c1-17-7-9-19(10-8-17)20-15-21(26(28,29)30)35-24(31-20)22(27)23(32-35)25(36)34-13-11-33(12-14-34)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/p+1
InChIKeyRUMIJJYZQFKBKN-UHFFFAOYSA-O
MW514.96 g/mol
LogP3.92
Rot. Bonds4

About (4-benzylpiperazin-4-ium-1-yl)-[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

(4-benzylpiperazin-4-ium-1-yl)-[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 7122882) has the molecular formula C26H24ClF3N5O+ and a molecular weight of 514.96 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-4-ium-1-yl)-[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID7122882
Molecular FormulaC26H24ClF3N5O+
Molecular Weight514.96 g/mol
Exact Mass514.16
IUPAC Name(4-benzylpiperazin-4-ium-1-yl)-[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)c(Cl)c3n2)cc1
InChIInChI=1S/C26H23ClF3N5O/c1-17-7-9-19(10-8-17)20-15-21(26(28,29)30)35-24(31-20)22(27)23(32-35)25(36)34-13-11-33(12-14-34)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/p+1
InChIKeyRUMIJJYZQFKBKN-UHFFFAOYSA-O
XLogP3.92
TPSA54.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.96
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
CID 1113843
[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1113825
[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1113830
(4-benzylpiperazin-1-yl)-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19289289
[3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 68958412
N-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3791839
3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2842283
[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19441722
azepan-1-yl-[3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1113770
[3-chloro-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1113767
[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19441720
3-chloro-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 157358783

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 7122882) is (4-benzylpiperazin-4-ium-1-yl)-[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-4-ium-1-yl)-[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-4-ium-1-yl)-[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)c(Cl)c3n2)cc1.
What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is RUMIJJYZQFKBKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23ClF3N5O/c1-17-7-9-19(10-8-17)20-15-21(26(28,29)30)35-24(31-20)22(27)23(32-35)25(36)34-13-11-33(12-14-34)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/p+1.
What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
(4-benzylpiperazin-4-ium-1-yl)-[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 514.96 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-4-ium-1-yl)-[3-chloro-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 7122882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).