[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone

C20H24F3N5O2 — CID 1141011

IUPAC[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCN(C)CC4)c3N2)c1
InChIInChI=1S/C20H24F3N5O2/c1-26-6-8-27(9-7-26)19(29)15-12-24-28-17(20(21,22)23)11-16(25-18(15)28)13-4-3-5-14(10-13)30-2/h3-5,10,12,16-17,25H,6-9,11H2,1-2H3/t16-,17-/m1/s1
InChIKeyZEQDEYDJGZPGBA-IAGOWNOFSA-N
MW423.44 g/mol
LogP2.94
Rot. Bonds3

About [(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone

[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 1141011) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is [(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID1141011
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCN(C)CC4)c3N2)c1
InChIInChI=1S/C20H24F3N5O2/c1-26-6-8-27(9-7-26)19(29)15-12-24-28-17(20(21,22)23)11-16(25-18(15)28)13-4-3-5-14(10-13)30-2/h3-5,10,12,16-17,25H,6-9,11H2,1-2H3/t16-,17-/m1/s1
InChIKeyZEQDEYDJGZPGBA-IAGOWNOFSA-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

[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3143676
[4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 3143675
3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 1141265
(5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135795081
[(5R,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 136853634
(5R,7R)-N-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141061
(5R,7R)-N-cyclohexyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141071
2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 161410231
(5S,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141178
(5R,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141175
(5R,7S)-5-(3-methoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141256
(5S,7S)-N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1140952

Frequently Asked Questions

What is the IUPAC name of [(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(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) is [(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone is COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CCN(C)CC4)c3N2)c1.
What is the InChIKey of [(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ZEQDEYDJGZPGBA-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c1-26-6-8-27(9-7-26)19(29)15-12-24-28-17(20(21,22)23)11-16(25-18(15)28)13-4-3-5-14(10-13)30-2/h3-5,10,12,16-17,25H,6-9,11H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of [(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone?
[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-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,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 1141011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).