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

C23H20F3N5OS — CID 1040117

IUPAC(4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H20F3N5OS/c24-23(25,26)20-13-18(19-7-4-12-33-19)28-21-17(14-27-31(20)21)22(32)30-10-8-29(9-11-30)15-16-5-2-1-3-6-16/h1-7,12-14H,8-11,15H2
InChIKeyKLVNDWJMPOPRQD-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.43
Rot. Bonds4

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

(4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 1040117) has the molecular formula C23H20F3N5OS and a molecular weight of 471.51 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID1040117
Molecular FormulaC23H20F3N5OS
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC Name(4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H20F3N5OS/c24-23(25,26)20-13-18(19-7-4-12-33-19)28-21-17(14-27-31(20)21)22(32)30-10-8-29(9-11-30)15-16-5-2-1-3-6-16/h1-7,12-14H,8-11,15H2
InChIKeyKLVNDWJMPOPRQD-UHFFFAOYSA-N
XLogP4.43
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Indiplon
CID 6450813
Lorediplon
CID 12004146
1-[3-(4-Methylpiperazin-1-yl)propyl]-4-[3-(thiophen-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-1,2-dihydropyridin-2-one
CID 5329471
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]thiophene-3-carboxamide
CID 89913832
US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 105
CID 134540034
US10100058, Example 228
CID 134540119
(7-Difluoromethyl-5-phenyl-pyrazolo[1,5-a]pyrimidin-3-yl)-thiomorpholin-4-yl-methanone
CID 655220
2-{[7-(Difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 975205
(7-(Difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 1093949
7-(Difluoromethyl)-5-(4-methylphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1094006

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 1040117) is (4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is KLVNDWJMPOPRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5OS/c24-23(25,26)20-13-18(19-7-4-12-33-19)28-21-17(14-27-31(20)21)22(32)30-10-8-29(9-11-30)15-16-5-2-1-3-6-16/h1-7,12-14H,8-11,15H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
(4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 471.51 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 1040117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).