[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone

C22H22F3N5O2 — CID 136767730

IUPAC[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H22F3N5O2/c23-22(24,25)19-13-16(18-7-4-12-32-18)26-20-14-17(27-30(19)20)21(31)29-10-8-28(9-11-29)15-5-2-1-3-6-15/h1-7,12,14,16,19,26H,8-11,13H2/t16-,19-/m1/s1
InChIKeyIBWUFYINTBUFDI-VQIMIIECSA-N
MW445.45 g/mol
LogP4.10
Rot. Bonds3

About [(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone

[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 136767730) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is [(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID136767730
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H22F3N5O2/c23-22(24,25)19-13-16(18-7-4-12-32-18)26-20-14-17(27-30(19)20)21(31)29-10-8-28(9-11-29)15-5-2-1-3-6-15/h1-7,12,14,16,19,26H,8-11,13H2/t16-,19-/m1/s1
InChIKeyIBWUFYINTBUFDI-VQIMIIECSA-N
XLogP4.10
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 2944796
[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
CID 3148188
[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1165105
[(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-thiomorpholin-4-ylmethanone
CID 1165287
(3-fluorophenyl)-[4-[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone
CID 1165239
[(5R,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 136754944
furan-2-yl-[4-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone
CID 135652585
2,3-dihydroindol-1-yl-[(5S,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136762129
[(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 136853013
(5S,7S)-5-(furan-2-yl)-N-[4-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1165375
[(2R,5S)-2,5-dimethylpiperidin-1-yl]-[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135768331
[(2S)-2-ethylpiperidin-1-yl]-[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135677951

Frequently Asked Questions

What is the IUPAC name of [(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 136767730) is [(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone is O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is IBWUFYINTBUFDI-VQIMIIECSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c23-22(24,25)19-13-16(18-7-4-12-32-18)26-20-14-17(27-30(19)20)21(31)29-10-8-28(9-11-29)15-5-2-1-3-6-15/h1-7,12,14,16,19,26H,8-11,13H2/t16-,19-/m1/s1.
What are the key properties of [(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone?
[(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 445.45 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 136767730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).