[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C21H18F3N5O2S — CID 19441516

IUPAC[4-(furan-2-ylmethyl)piperazin-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)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C21H18F3N5O2S/c22-21(23,24)18-11-15(17-4-2-10-32-17)25-19-12-16(26-29(18)19)20(30)28-7-5-27(6-8-28)13-14-3-1-9-31-14/h1-4,9-12H,5-8,13H2
InChIKeyUHECNAKUOWWMRK-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.03
Rot. Bonds4

About [4-(furan-2-ylmethyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 19441516) has the molecular formula C21H18F3N5O2S and a molecular weight of 461.47 g/mol. Its IUPAC name is [4-(furan-2-ylmethyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID19441516
Molecular FormulaC21H18F3N5O2S
Molecular Weight461.47 g/mol
Exact Mass461.11
IUPAC Name[4-(furan-2-ylmethyl)piperazin-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)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C21H18F3N5O2S/c22-21(23,24)18-11-15(17-4-2-10-32-17)25-19-12-16(26-29(18)19)20(30)28-7-5-27(6-8-28)13-14-3-1-9-31-14/h1-4,9-12H,5-8,13H2
InChIKeyUHECNAKUOWWMRK-UHFFFAOYSA-N
XLogP4.03
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572461
[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
N'-(furan-2-carbonyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1043290
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-benzhydrylpiperazin-4-ium-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 5189059
[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19327295
N,N-dicyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19575350
(3,5-dimethylpyrazol-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 4771724
N-phenyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453631
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19572552
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19441587
[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 51548437

Frequently Asked Questions

What is the IUPAC name of [4-(furan-2-ylmethyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [4-(furan-2-ylmethyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 19441516) is [4-(furan-2-ylmethyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [4-(furan-2-ylmethyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [4-(furan-2-ylmethyl)piperazin-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)N1CCN(Cc2ccco2)CC1.
What is the InChIKey of [4-(furan-2-ylmethyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is UHECNAKUOWWMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S/c22-21(23,24)18-11-15(17-4-2-10-32-17)25-19-12-16(26-29(18)19)20(30)28-7-5-27(6-8-28)13-14-3-1-9-31-14/h1-4,9-12H,5-8,13H2.
What are the key properties of [4-(furan-2-ylmethyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 461.47 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(furan-2-ylmethyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 19441516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).