5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C22H25F3N5+ — CID 7597694

IUPAC5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESC=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccccc4)c(C(F)(F)F)nn23)CC1
InChIInChI=1S/C22H24F3N5/c1-15(2)14-28-9-11-29(12-10-28)18-13-16(3)26-21-19(17-7-5-4-6-8-17)20(22(23,24)25)27-30(18)21/h4-8,13H,1,9-12,14H2,2-3H3/p+1
InChIKeyLAPDXCKBPSZTNS-UHFFFAOYSA-O
MW416.47 g/mol
LogP3.00
Rot. Bonds4

About 5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 7597694) has the molecular formula C22H25F3N5+ and a molecular weight of 416.47 g/mol. Its IUPAC name is 5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID7597694
Molecular FormulaC22H25F3N5+
Molecular Weight416.47 g/mol
Exact Mass416.21
IUPAC Name5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESC=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccccc4)c(C(F)(F)F)nn23)CC1
InChIInChI=1S/C22H24F3N5/c1-15(2)14-28-9-11-29(12-10-28)18-13-16(3)26-21-19(17-7-5-4-6-8-17)20(22(23,24)25)27-30(18)21/h4-8,13H,1,9-12,14H2,2-3H3/p+1
InChIKeyLAPDXCKBPSZTNS-UHFFFAOYSA-O
XLogP3.00
TPSA37.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 7632813
3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]pyrazolo[1,5-a]pyrimidine
CID 7599051
7-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 20895239
3-(4-fluorophenyl)-5-methyl-7-pyrrolidin-1-yl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 46299173
7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 7633677
3-(2-chlorophenyl)-7-(4-ethylpiperazin-1-yl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 20895270
N-[(2R)-butan-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 8741365
2-[4-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-ium-1-yl]ethanol
CID 7740141
5-methyl-3-phenyl-N-[(1R)-1-phenylethyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 34956472
3-(2-chlorophenyl)-5-methyl-7-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 20895257
2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine
CID 7596250
7-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 20861586

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 7597694) is 5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is C=C(C)C[NH+]1CCN(c2cc(C)nc3c(-c4ccccc4)c(C(F)(F)F)nn23)CC1.
What is the InChIKey of 5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is LAPDXCKBPSZTNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24F3N5/c1-15(2)14-28-9-11-29(12-10-28)18-13-16(3)26-21-19(17-7-5-4-6-8-17)20(22(23,24)25)27-30(18)21/h4-8,13H,1,9-12,14H2,2-3H3/p+1.
What are the key properties of 5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 416.47 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 7597694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).