[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone

C20H24F3N5O2 — CID 136852726

IUPAC[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(C)CC4)cc3N2)cc1
InChIInChI=1S/C20H24F3N5O2/c1-26-7-9-27(10-8-26)19(29)16-12-18-24-15(13-3-5-14(30-2)6-4-13)11-17(20(21,22)23)28(18)25-16/h3-6,12,15,17,24H,7-11H2,1-2H3/t15-,17+/m1/s1
InChIKeyMSAVAZBLLNMDPI-WBVHZDCISA-N
MW423.44 g/mol
LogP2.94
Rot. Bonds3

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

[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 136852726) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is [(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID136852726
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(C)CC4)cc3N2)cc1
InChIInChI=1S/C20H24F3N5O2/c1-26-7-9-27(10-8-26)19(29)16-12-18-24-15(13-3-5-14(30-2)6-4-13)11-17(20(21,22)23)28(18)25-16/h3-6,12,15,17,24H,7-11H2,1-2H3/t15-,17+/m1/s1
InChIKeyMSAVAZBLLNMDPI-WBVHZDCISA-N
XLogP2.94
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(5S,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 136852728
[(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1126903
(4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135984481
ethyl 4-[(5S,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate
CID 136853229
(4-benzylpiperazin-1-yl)-[(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135948706
[(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 135682929
5-(4-methoxyphenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3827987
(5S,7S)-N,5-bis(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135878988
[(5R,7S)-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1042235
[4-(2-methoxyphenyl)piperazin-1-yl]-[5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 4197974
ethyl 4-[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate
CID 136853412
[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 135545753

Frequently Asked Questions

What is the IUPAC name of [(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 136852726) is [(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone is COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(C)CC4)cc3N2)cc1.
What is the InChIKey of [(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MSAVAZBLLNMDPI-WBVHZDCISA-N. The full InChI is InChI=1S/C20H24F3N5O2/c1-26-7-9-27(10-8-26)19(29)16-12-18-24-15(13-3-5-14(30-2)6-4-13)11-17(20(21,22)23)28(18)25-16/h3-6,12,15,17,24H,7-11H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of [(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 423.44 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 136852726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).