furan-2-yl-[4-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]methanone

C21H20F3N5O3S — CID 1249161

IUPACfuran-2-yl-[4-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1ccco1)N1CCN(C(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)CC1
InChIInChI=1S/C21H20F3N5O3S/c22-21(23,24)17-11-14(16-4-2-10-33-16)26-18-13(12-25-29(17)18)19(30)27-5-7-28(8-6-27)20(31)15-3-1-9-32-15/h1-4,9-10,12,14,17,26H,5-8,11H2/t14-,17+/m0/s1
InChIKeyXBNTYHSPJKEXML-WMLDXEAASA-N
MW479.48 g/mol
LogP3.80
Rot. Bonds3

About furan-2-yl-[4-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]methanone

furan-2-yl-[4-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 1249161) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is furan-2-yl-[4-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]methanone
PubChem CID1249161
Molecular FormulaC21H20F3N5O3S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC Namefuran-2-yl-[4-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1ccco1)N1CCN(C(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)CC1
InChIInChI=1S/C21H20F3N5O3S/c22-21(23,24)17-11-14(16-4-2-10-33-16)26-18-13(12-25-29(17)18)19(30)27-5-7-28(8-6-27)20(31)15-3-1-9-32-15/h1-4,9-10,12,14,17,26H,5-8,11H2/t14-,17+/m0/s1
InChIKeyXBNTYHSPJKEXML-WMLDXEAASA-N
XLogP3.80
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze furan-2-yl-[4-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(1-adamantyl)piperazin-1-yl]-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 4688868
(5R,7R)-N-pyridin-3-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1368047
[(5R,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 136857140
(5R,7S)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1013570
(5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127359
(5R,7S)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135941936
(4-ethylpiperazin-1-yl)-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 135847330
[(5S,7S)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1012851
[4-(furan-2-carbonyl)piperazin-1-yl]-[(1S,2R)-2-thiophen-2-ylcyclopropyl]methanone
CID 95967610
[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 1141011
pyrrolidin-1-yl-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1126661
ethyl (5S,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135827678

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]methanone (CID 1249161) is furan-2-yl-[4-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]methanone is O=C(c1ccco1)N1CCN(C(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)CC1.
What is the InChIKey of furan-2-yl-[4-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is XBNTYHSPJKEXML-WMLDXEAASA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c22-21(23,24)17-11-14(16-4-2-10-33-16)26-18-13(12-25-29(17)18)19(30)27-5-7-28(8-6-27)20(31)15-3-1-9-32-15/h1-4,9-10,12,14,17,26H,5-8,11H2/t14-,17+/m0/s1.
What are the key properties of furan-2-yl-[4-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]methanone?
furan-2-yl-[4-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 479.48 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 1249161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).