5-methyl-2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;5-(2-methyl-4-nitrophenyl)-1H-pyrrol-3-amine;2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;selenium dioxide;1,1,1-trifluoropentane-2,4-dione

C46H36F9N11O12Se — CID 158554320

IUPAC5-methyl-2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;5-(2-methyl-4-nitrophenyl)-1H-pyrrol-3-amine;2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;selenium dioxide;1,1,1-trifluoropentane-2,4-dione
SMILESCC(=O)CC(=O)C(F)(F)F.Cc1cc(C(F)(F)F)n2nc(-c3ccc([N+](=O)[O-])cc3C)cc2n1.Cc1cc([N+](=O)[O-])ccc1-c1cc(N)c[nH]1.Cc1cc([N+](=O)[O-])ccc1-c1cc2nc(C(=O)O)cc(C(F)(F)F)n2n1.O=[Se]=O
InChIInChI=1S/C15H9F3N4O4.C15H11F3N4O2.C11H11N3O2.C5H5F3O2.O2Se/c1-7-4-8(22(25)26)2-3-9(7)10-6-13-19-11(14(23)24)5-12(15(16,17)18)21(13)20-10;1-8-5-10(22(23)24)3-4-11(8)12-7-14-19-9(2)6-13(15(16,17)18)21(14)20-12;1-7-4-9(14(15)16)2-3-10(7)11-5-8(12)6-13-11;1-3(9)2-4(10)5(6,7)8;1-3-2/h2-6H,1H3,(H,23,24);3-7H,1-2H3;2-6,13H,12H2,1H3;2H2,1H3;
InChIKeyHQCCSMXUFXHPSE-UHFFFAOYSA-N
MW1184.80 g/mol
LogP10.23
Rot. Bonds9

About 5-methyl-2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;5-(2-methyl-4-nitrophenyl)-1H-pyrrol-3-amine;2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;selenium dioxide;1,1,1-trifluoropentane-2,4-dione

5-methyl-2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;5-(2-methyl-4-nitrophenyl)-1H-pyrrol-3-amine;2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;selenium dioxide;1,1,1-trifluoropentane-2,4-dione (PubChem CID 158554320) has the molecular formula C46H36F9N11O12Se and a molecular weight of 1184.80 g/mol. Its IUPAC name is 5-methyl-2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;5-(2-methyl-4-nitrophenyl)-1H-pyrrol-3-amine;2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;selenium dioxide;1,1,1-trifluoropentane-2,4-dione.

Molecular Properties

Compound Name5-methyl-2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;5-(2-methyl-4-nitrophenyl)-1H-pyrrol-3-amine;2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;selenium dioxide;1,1,1-trifluoropentane-2,4-dione
PubChem CID158554320
Molecular FormulaC46H36F9N11O12Se
Molecular Weight1184.80 g/mol
Exact Mass1185.16
IUPAC Name5-methyl-2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;5-(2-methyl-4-nitrophenyl)-1H-pyrrol-3-amine;2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;selenium dioxide;1,1,1-trifluoropentane-2,4-dione
SMILESCC(=O)CC(=O)C(F)(F)F.Cc1cc(C(F)(F)F)n2nc(-c3ccc([N+](=O)[O-])cc3C)cc2n1.Cc1cc([N+](=O)[O-])ccc1-c1cc(N)c[nH]1.Cc1cc([N+](=O)[O-])ccc1-c1cc2nc(C(=O)O)cc(C(F)(F)F)n2n1.O=[Se]=O
InChIInChI=1S/C15H9F3N4O4.C15H11F3N4O2.C11H11N3O2.C5H5F3O2.O2Se/c1-7-4-8(22(25)26)2-3-9(7)10-6-13-19-11(14(23)24)5-12(15(16,17)18)21(13)20-10;1-8-5-10(22(23)24)3-4-11(8)12-7-14-19-9(2)6-13(15(16,17)18)21(14)20-12;1-7-4-9(14(15)16)2-3-10(7)11-5-8(12)6-13-11;1-3(9)2-4(10)5(6,7)8;1-3-2/h2-6H,1H3,(H,23,24);3-7H,1-2H3;2-6,13H,12H2,1H3;2H2,1H3;
InChIKeyHQCCSMXUFXHPSE-UHFFFAOYSA-N
XLogP10.23
TPSA337.19 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.80
LogP ≤ 510.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;5-(2-methyl-4-nitrophenyl)-1H-pyrazol-3-amine;2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;selenium dioxide;1,1,1-trifluoropentane-2,4-dione
CID 158701234
5-methyl-1H-pyrazole-3-carboxylic acid;5-methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid;1-[5-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-amine
CID 160535092
4,5-dimethyl-1H-pyrazole-3-carboxylic acid;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]ethanone;2-fluorobenzoic acid;2-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-6-amine;2-(2-fluorophenyl)-6-nitro-1H-imidazo[4,5-b]pyridine;5-nitropyridine-2,3-diamine
CID 160814799
2-(3H-benzimidazol-5-yl)-7-ethylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;7-ethyl-2-(1-methylbenzimidazol-5-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;7-ethyl-2-(2-methylquinolin-6-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;7-ethyl-2-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;7-ethyl-2-(6-oxo-5H-naphthalen-2-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;7-ethyl-2-quinolin-6-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 161079749

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;5-(2-methyl-4-nitrophenyl)-1H-pyrrol-3-amine;2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;selenium dioxide;1,1,1-trifluoropentane-2,4-dione?
The IUPAC name of 5-methyl-2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;5-(2-methyl-4-nitrophenyl)-1H-pyrrol-3-amine;2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;selenium dioxide;1,1,1-trifluoropentane-2,4-dione (CID 158554320) is 5-methyl-2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;5-(2-methyl-4-nitrophenyl)-1H-pyrrol-3-amine;2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;selenium dioxide;1,1,1-trifluoropentane-2,4-dione.
What is the SMILES notation for 5-methyl-2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;5-(2-methyl-4-nitrophenyl)-1H-pyrrol-3-amine;2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;selenium dioxide;1,1,1-trifluoropentane-2,4-dione?
The canonical SMILES for 5-methyl-2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;5-(2-methyl-4-nitrophenyl)-1H-pyrrol-3-amine;2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;selenium dioxide;1,1,1-trifluoropentane-2,4-dione is CC(=O)CC(=O)C(F)(F)F.Cc1cc(C(F)(F)F)n2nc(-c3ccc([N+](=O)[O-])cc3C)cc2n1.Cc1cc([N+](=O)[O-])ccc1-c1cc(N)c[nH]1.Cc1cc([N+](=O)[O-])ccc1-c1cc2nc(C(=O)O)cc(C(F)(F)F)n2n1.O=[Se]=O.
What is the InChIKey of 5-methyl-2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;5-(2-methyl-4-nitrophenyl)-1H-pyrrol-3-amine;2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;selenium dioxide;1,1,1-trifluoropentane-2,4-dione?
The InChIKey is HQCCSMXUFXHPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4O4.C15H11F3N4O2.C11H11N3O2.C5H5F3O2.O2Se/c1-7-4-8(22(25)26)2-3-9(7)10-6-13-19-11(14(23)24)5-12(15(16,17)18)21(13)20-10;1-8-5-10(22(23)24)3-4-11(8)12-7-14-19-9(2)6-13(15(16,17)18)21(14)20-12;1-7-4-9(14(15)16)2-3-10(7)11-5-8(12)6-13-11;1-3(9)2-4(10)5(6,7)8;1-3-2/h2-6H,1H3,(H,23,24);3-7H,1-2H3;2-6,13H,12H2,1H3;2H2,1H3;.
What are the key properties of 5-methyl-2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;5-(2-methyl-4-nitrophenyl)-1H-pyrrol-3-amine;2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;selenium dioxide;1,1,1-trifluoropentane-2,4-dione?
5-methyl-2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;5-(2-methyl-4-nitrophenyl)-1H-pyrrol-3-amine;2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;selenium dioxide;1,1,1-trifluoropentane-2,4-dione has a molecular weight of 1184.80 g/mol, XLogP of 10.23, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;5-(2-methyl-4-nitrophenyl)-1H-pyrrol-3-amine;2-(2-methyl-4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;selenium dioxide;1,1,1-trifluoropentane-2,4-dione is sourced from PubChem (CID 158554320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).