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

C17H16F3N5OS — CID 1070421

IUPAC(4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCN1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)CC1
InChIInChI=1S/C17H16F3N5OS/c1-23-4-6-24(7-5-23)16(26)11-10-21-25-14(17(18,19)20)9-12(22-15(11)25)13-3-2-8-27-13/h2-3,8-10H,4-7H2,1H3
InChIKeyJRHUSIMAWZEKIL-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.86
Rot. Bonds2

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

(4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 1070421) has the molecular formula C17H16F3N5OS and a molecular weight of 395.41 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID1070421
Molecular FormulaC17H16F3N5OS
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name(4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCN1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)CC1
InChIInChI=1S/C17H16F3N5OS/c1-23-4-6-24(7-5-23)16(26)11-10-21-25-14(17(18,19)20)9-12(22-15(11)25)13-3-2-8-27-13/h2-3,8-10H,4-7H2,1H3
InChIKeyJRHUSIMAWZEKIL-UHFFFAOYSA-N
XLogP2.86
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Indiplon
CID 6450813
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
Lorediplon
CID 12004146
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
7-(difluoromethyl)-3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 2945472
N-(pyridin-3-yl)-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 17020757
(4-Benzyl-piperazin-1-yl)-(5-thiophen-2-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-methanone
CID 1040117
(1-Phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)(4-(pyridin-2-yl)piperazin-1-yl)methanone
CID 2999538

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 1070421) is (4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is CN1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is JRHUSIMAWZEKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5OS/c1-23-4-6-24(7-5-23)16(26)11-10-21-25-14(17(18,19)20)9-12(22-15(11)25)13-3-2-8-27-13/h2-3,8-10H,4-7H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
(4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 395.41 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 1070421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).