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

C25H25F4N5O2 — CID 3143675

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3N2)c1
InChIInChI=1S/C25H25F4N5O2/c1-36-19-4-2-3-16(13-19)21-14-22(25(27,28)29)34-23(31-21)20(15-30-34)24(35)33-11-9-32(10-12-33)18-7-5-17(26)6-8-18/h2-8,13,15,21-22,31H,9-12,14H2,1H3
InChIKeyJJFWIWGNPHLKMF-UHFFFAOYSA-N
MW503.50 g/mol
LogP4.65
Rot. Bonds4

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

[4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 3143675) has the molecular formula C25H25F4N5O2 and a molecular weight of 503.50 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID3143675
Molecular FormulaC25H25F4N5O2
Molecular Weight503.50 g/mol
Exact Mass503.19
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3N2)c1
InChIInChI=1S/C25H25F4N5O2/c1-36-19-4-2-3-16(13-19)21-14-22(25(27,28)29)34-23(31-21)20(15-30-34)24(35)33-11-9-32(10-12-33)18-7-5-17(26)6-8-18/h2-8,13,15,21-22,31H,9-12,14H2,1H3
InChIKeyJJFWIWGNPHLKMF-UHFFFAOYSA-N
XLogP4.65
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone with MolForge

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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
[(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
[(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
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
[4-(4-fluorophenyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 3134063
(5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141230
[(5R,7S)-5-(4-bromophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 1042206
(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

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [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) is [4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3N2)c1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is JJFWIWGNPHLKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N5O2/c1-36-19-4-2-3-16(13-19)21-14-22(25(27,28)29)34-23(31-21)20(15-30-34)24(35)33-11-9-32(10-12-33)18-7-5-17(26)6-8-18/h2-8,13,15,21-22,31H,9-12,14H2,1H3.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 503.50 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 3143675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).