(4-benzylpiperazin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone

C26H24Cl2F3N5O — CID 91097833

IUPAC(4-benzylpiperazin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H24Cl2F3N5O/c1-16-23(25(37)35-11-9-34(10-12-35)15-17-5-3-2-4-6-17)24(18-7-8-19(27)20(28)13-18)36-22(32-16)14-21(33-36)26(29,30)31/h2-8,13-14,23-24H,9-12,15H2,1H3
InChIKeyJXSJSNFBPSJTIT-UHFFFAOYSA-N
MW550.41 g/mol
LogP5.86
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone

(4-benzylpiperazin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone (PubChem CID 91097833) has the molecular formula C26H24Cl2F3N5O and a molecular weight of 550.41 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
PubChem CID91097833
Molecular FormulaC26H24Cl2F3N5O
Molecular Weight550.41 g/mol
Exact Mass549.13
IUPAC Name(4-benzylpiperazin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H24Cl2F3N5O/c1-16-23(25(37)35-11-9-34(10-12-35)15-17-5-3-2-4-6-17)24(18-7-8-19(27)20(28)13-18)36-22(32-16)14-21(33-36)26(29,30)31/h2-8,13-14,23-24H,9-12,15H2,1H3
InChIKeyJXSJSNFBPSJTIT-UHFFFAOYSA-N
XLogP5.86
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.41
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 91102748
N-(2-cyanoethyl)-7-(3,4-dichlorophenyl)-N,5-dimethyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 90817068
[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methanone
CID 90955731
(4-benzylpiperazin-1-yl)-[(5R,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1368613
(4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 30773012
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527642
[7-(2,3-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 90736568
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19536203
(4-benzylpiperazin-1-yl)-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19289289
[7-(4-chlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 90887296
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19295103

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone (CID 91097833) is (4-benzylpiperazin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone is CC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The InChIKey is JXSJSNFBPSJTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F3N5O/c1-16-23(25(37)35-11-9-34(10-12-35)15-17-5-3-2-4-6-17)24(18-7-8-19(27)20(28)13-18)36-22(32-16)14-21(33-36)26(29,30)31/h2-8,13-14,23-24H,9-12,15H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
(4-benzylpiperazin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone has a molecular weight of 550.41 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone is sourced from PubChem (CID 91097833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).