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

C45H35F9N12O12Se — CID 158701234

IUPAC5-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
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)n[nH]1.Cc1cc([N+](=O)[O-])ccc1-c1cc2nc(C(=O)O)cc(C(F)(F)F)n2n1.O=[Se]=O
InChIInChI=1S/C15H9F3N4O4.C15H11F3N4O2.C10H10N4O2.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;1-6-4-7(14(15)16)2-3-8(6)9-5-10(11)13-12-9;1-3(9)2-4(10)5(6,7)8;1-3-2/h2-6H,1H3,(H,23,24);3-7H,1-2H3;2-5H,1H3,(H3,11,12,13);2H2,1H3;
InChIKeyIHOMDNTXKYMNNU-UHFFFAOYSA-N
MW1185.79 g/mol
LogP9.62
Rot. Bonds9

About 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

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 (PubChem CID 158701234) has the molecular formula C45H35F9N12O12Se and a molecular weight of 1185.79 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-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.

Molecular Properties

Compound Name5-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
PubChem CID158701234
Molecular FormulaC45H35F9N12O12Se
Molecular Weight1185.79 g/mol
Exact Mass1186.15
IUPAC Name5-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
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)n[nH]1.Cc1cc([N+](=O)[O-])ccc1-c1cc2nc(C(=O)O)cc(C(F)(F)F)n2n1.O=[Se]=O
InChIInChI=1S/C15H9F3N4O4.C15H11F3N4O2.C10H10N4O2.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;1-6-4-7(14(15)16)2-3-8(6)9-5-10(11)13-12-9;1-3(9)2-4(10)5(6,7)8;1-3-2/h2-6H,1H3,(H,23,24);3-7H,1-2H3;2-5H,1H3,(H3,11,12,13);2H2,1H3;
InChIKeyIHOMDNTXKYMNNU-UHFFFAOYSA-N
XLogP9.62
TPSA350.08 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.79
LogP ≤ 59.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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-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

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-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?
The IUPAC name of 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) is 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.
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-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?
The canonical SMILES for 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 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)n[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-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?
The InChIKey is IHOMDNTXKYMNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4O4.C15H11F3N4O2.C10H10N4O2.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;1-6-4-7(14(15)16)2-3-8(6)9-5-10(11)13-12-9;1-3(9)2-4(10)5(6,7)8;1-3-2/h2-6H,1H3,(H,23,24);3-7H,1-2H3;2-5H,1H3,(H3,11,12,13);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-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?
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 has a molecular weight of 1185.79 g/mol, XLogP of 9.62, 9 rotatable bonds, 3 hydrogen bond donors, and 19 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-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 is sourced from PubChem (CID 158701234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).