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

C25H26F3N5O2 — CID 3143676

IUPAC[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccccc5)CC4)c3N2)c1
InChIInChI=1S/C25H26F3N5O2/c1-35-19-9-5-6-17(14-19)21-15-22(25(26,27)28)33-23(30-21)20(16-29-33)24(34)32-12-10-31(11-13-32)18-7-3-2-4-8-18/h2-9,14,16,21-22,30H,10-13,15H2,1H3
InChIKeyRTFBTXMAKKBYMS-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.51
Rot. Bonds4

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

[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 3143676) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is [5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID3143676
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccccc5)CC4)c3N2)c1
InChIInChI=1S/C25H26F3N5O2/c1-35-19-9-5-6-17(14-19)21-15-22(25(26,27)28)33-23(30-21)20(16-29-33)24(34)32-12-10-31(11-13-32)18-7-3-2-4-8-18/h2-9,14,16,21-22,30H,10-13,15H2,1H3
InChIKeyRTFBTXMAKKBYMS-UHFFFAOYSA-N
XLogP4.51
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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
[(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
(5R,7S)-5-(3-methoxyphenyl)-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135935836
5-(3-methoxyphenyl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3143683
(5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141112
(4-ethylpiperazin-1-yl)-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 135847330
[(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

Frequently Asked Questions

What is the IUPAC name of [5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 3143676) is [5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone is COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccccc5)CC4)c3N2)c1.
What is the InChIKey of [5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is RTFBTXMAKKBYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-35-19-9-5-6-17(14-19)21-15-22(25(26,27)28)33-23(30-21)20(16-29-33)24(34)32-12-10-31(11-13-32)18-7-3-2-4-8-18/h2-9,14,16,21-22,30H,10-13,15H2,1H3.
What are the key properties of [5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 485.51 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 3143676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).