lithium;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;diethyl 2-methylpropanedioate;ethyl 5-bromo-4-methyl-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylate;methane;4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;tributyl(pyridin-2-yl)stannane;hydroxide;hydrate;hydrochloride

C99H126BrClF12LiN15O21Sn — CID 158768115

About lithium;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;diethyl 2-methylpropanedioate;ethyl 5-bromo-4-methyl-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylate;methane;4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;tributyl(pyridin-2-yl)stannane;hydroxide;hydrate;hydrochloride

lithium;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;diethyl 2-methylpropanedioate;ethyl 5-bromo-4-methyl-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylate;methane;4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;tributyl(pyridin-2-yl)stannane;hydroxide;hydrate;hydrochloride (PubChem CID 158768115) has the molecular formula C99H126BrClF12LiN15O21Sn and a molecular weight of 2331.17 g/mol. Its IUPAC name is lithium;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;diethyl 2-methylpropanedioate;ethyl 5-bromo-4-methyl-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylate;methane;4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;tributyl(pyridin-2-yl)stannane;hydroxide;hydrate;hydrochloride.

Molecular Properties

• Compound Name: lithium;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;diethyl 2-methylpropanedioate;ethyl 5-bromo-4-methyl-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylate;methane;4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;tributyl(pyridin-2-yl)stannane;hydroxide;hydrate;hydrochloride
• PubChem CID: 158768115
• Molecular Formula: C99H126BrClF12LiN15O21Sn
• Molecular Weight: 2331.17 g/mol
• Exact Mass: 2329.71
• IUPAC Name: lithium;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;diethyl 2-methylpropanedioate;ethyl 5-bromo-4-methyl-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylate;methane;4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;tributyl(pyridin-2-yl)stannane;hydroxide;hydrate;hydrochloride
• SMILES: C.C.C.C.CCCC[Sn](CCCC)(CCCC)c1ccccn1.CCOC(=O)C(C)C(=O)OCC.CCOC(=O)C1=NOC(=O)C1C.CCOC(=O)c1noc(-c2ccccn2)c1C.CCOC(=O)c1noc(Br)c1C.Cc1c(C(=O)Nc2cnn(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)noc1-c1ccccn1.Cc1c(C(=O)O)noc1-c1ccccn1.Cl.Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.O.[Li+].[OH-]
• InChI: InChI=1S/C22H15F6N5O2.C12H9F6N3.C12H12N2O3.C10H8N2O3.C8H14O4.C7H8BrNO3.C7H9NO4.C5H4N.3C4H9.4CH4.ClH.Li.2H2O.Sn/c1-12-18(32-35-19(12)17-4-2-3-7-29-17)20(34)31-15-9-30-33(11-15)10-13-5-6-14(21(23,24)25)8-16(13)22(26,27)28;13-11(14,15)8-2-1-7(10(3-8)12(16,17)18)5-21-6-9(19)4-20-21;1-3-16-12(15)10-8(2)11(17-14-10)9-6-4-5-7-13-9;1-6-8(10(13)14)12-15-9(6)7-4-2-3-5-11-7;1-4-11-7(9)6(3)8(10)12-5-2;1-3-11-7(10)5-4(2)6(8)12-9-5;1-3-11-7(10)5-4(2)6(9)12-8-5;1-2-4-6-5-3-1;3*1-3-4-2;;;;;;;;;/h2-9,11H,10H2,1H3,(H,31,34);1-4,6H,5,19H2;4-7H,3H2,1-2H3;2-5H,1H3,(H,13,14);6H,4-5H2,1-3H3;3H2,1-2H3;4H,3H2,1-2H3;1-4H;3*1,3-4H2,2H3;4*1H4;1H;;2*1H2;/q;;;;;;;;;;;;;;;;+1;;;/p-1
• InChIKey: CSKRCGQTHCKPPP-UHFFFAOYSA-M
• XLogP: 19.97
• TPSA: 515.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2331.17
LogP ≤ 5	19.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;diethyl 2-methylpropanedioate;ethyl 5-bromo-4-methyl-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylate;methane;4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;tributyl(pyridin-2-yl)stannane;hydroxide;hydrate;hydrochloride?

The IUPAC name of lithium;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;diethyl 2-methylpropanedioate;ethyl 5-bromo-4-methyl-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylate;methane;4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;tributyl(pyridin-2-yl)stannane;hydroxide;hydrate;hydrochloride (CID 158768115) is lithium;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;diethyl 2-methylpropanedioate;ethyl 5-bromo-4-methyl-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylate;methane;4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;tributyl(pyridin-2-yl)stannane;hydroxide;hydrate;hydrochloride.

What is the SMILES notation for lithium;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;diethyl 2-methylpropanedioate;ethyl 5-bromo-4-methyl-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylate;methane;4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;tributyl(pyridin-2-yl)stannane;hydroxide;hydrate;hydrochloride?

The canonical SMILES for lithium;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;diethyl 2-methylpropanedioate;ethyl 5-bromo-4-methyl-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylate;methane;4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;tributyl(pyridin-2-yl)stannane;hydroxide;hydrate;hydrochloride is C.C.C.C.CCCC[Sn](CCCC)(CCCC)c1ccccn1.CCOC(=O)C(C)C(=O)OCC.CCOC(=O)C1=NOC(=O)C1C.CCOC(=O)c1noc(-c2ccccn2)c1C.CCOC(=O)c1noc(Br)c1C.Cc1c(C(=O)Nc2cnn(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)noc1-c1ccccn1.Cc1c(C(=O)O)noc1-c1ccccn1.Cl.Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.O.[Li+].[OH-].

What is the InChIKey of lithium;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;diethyl 2-methylpropanedioate;ethyl 5-bromo-4-methyl-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylate;methane;4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;tributyl(pyridin-2-yl)stannane;hydroxide;hydrate;hydrochloride?

The InChIKey is CSKRCGQTHCKPPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H15F6N5O2.C12H9F6N3.C12H12N2O3.C10H8N2O3.C8H14O4.C7H8BrNO3.C7H9NO4.C5H4N.3C4H9.4CH4.ClH.Li.2H2O.Sn/c1-12-18(32-35-19(12)17-4-2-3-7-29-17)20(34)31-15-9-30-33(11-15)10-13-5-6-14(21(23,24)25)8-16(13)22(26,27)28;13-11(14,15)8-2-1-7(10(3-8)12(16,17)18)5-21-6-9(19)4-20-21;1-3-16-12(15)10-8(2)11(17-14-10)9-6-4-5-7-13-9;1-6-8(10(13)14)12-15-9(6)7-4-2-3-5-11-7;1-4-11-7(9)6(3)8(10)12-5-2;1-3-11-7(10)5-4(2)6(8)12-9-5;1-3-11-7(10)5-4(2)6(9)12-8-5;1-2-4-6-5-3-1;3*1-3-4-2;;;;;;;;;/h2-9,11H,10H2,1H3,(H,31,34);1-4,6H,5,19H2;4-7H,3H2,1-2H3;2-5H,1H3,(H,13,14);6H,4-5H2,1-3H3;3H2,1-2H3;4H,3H2,1-2H3;1-4H;3*1,3-4H2,2H3;4*1H4;1H;;2*1H2;/q;;;;;;;;;;;;;;;;+1;;;/p-1.

What are the key properties of lithium;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;diethyl 2-methylpropanedioate;ethyl 5-bromo-4-methyl-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylate;methane;4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;tributyl(pyridin-2-yl)stannane;hydroxide;hydrate;hydrochloride?

lithium;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;diethyl 2-methylpropanedioate;ethyl 5-bromo-4-methyl-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylate;methane;4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;tributyl(pyridin-2-yl)stannane;hydroxide;hydrate;hydrochloride has a molecular weight of 2331.17 g/mol, XLogP of 19.97, 30 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-amine;N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxamide;diethyl 2-methylpropanedioate;ethyl 5-bromo-4-methyl-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-oxo-4H-1,2-oxazole-3-carboxylate;ethyl 4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylate;methane;4-methyl-5-pyridin-2-yl-1,2-oxazole-3-carboxylic acid;tributyl(pyridin-2-yl)stannane;hydroxide;hydrate;hydrochloride is sourced from PubChem (CID 158768115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).