sodium;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 4-nitropyrazole-1-carboxylate;2-chloroacetonitrile;4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;deuterio(fluoro)methane;methane;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1H-pyrazole;hydroxide

C122H143Cl2FN35NaO24 — CID 167565038

About sodium;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 4-nitropyrazole-1-carboxylate;2-chloroacetonitrile;4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;deuterio(fluoro)methane;methane;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1H-pyrazole;hydroxide

sodium;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 4-nitropyrazole-1-carboxylate;2-chloroacetonitrile;4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;deuterio(fluoro)methane;methane;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1H-pyrazole;hydroxide (PubChem CID 167565038) has the molecular formula C122H143Cl2FN35NaO24 and a molecular weight of 2597.61 g/mol. Its IUPAC name is sodium;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 4-nitropyrazole-1-carboxylate;2-chloroacetonitrile;4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;deuterio(fluoro)methane;methane;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1H-pyrazole;hydroxide.

Molecular Properties

• Compound Name: sodium;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 4-nitropyrazole-1-carboxylate;2-chloroacetonitrile;4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;deuterio(fluoro)methane;methane;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1H-pyrazole;hydroxide
• PubChem CID: 167565038
• Molecular Formula: C122H143Cl2FN35NaO24
• Molecular Weight: 2597.61 g/mol
• Exact Mass: 2595.04
• IUPAC Name: sodium;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 4-nitropyrazole-1-carboxylate;2-chloroacetonitrile;4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;deuterio(fluoro)methane;methane;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1H-pyrazole;hydroxide
• SMILES: C.C.C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1cc(N)cn1.CC(C)(C)OC(=O)n1cc([N+](=O)[O-])cn1.COC(=O)c1ccc(-c2nc(Cl)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C(=O)OC(C)(C)C)c3)ncc2C)cc1.Cc1cnc(Nc2cn[nH]c2)nc1-c1ccc(C(=O)CCC#N)cc1.Cc1cnc(Nc2cn[nH]c2)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(CC#N)c2)nc1-c1ccc(C(=O)CCC#N)cc1.N#CCCl.O=[N+]([O-])c1cn[nH]c1.[2H]CF.[Na+].[OH-]
• InChI: InChI=1S/C21H23N5O4.C20H17N7O.C18H16N6O.C15H13N5O2.C13H11ClN2O2.C10H18O5.C8H11N3O4.C8H13N3O2.C3H3N3O2.C2H2ClN.CH3F.3CH4.Na.H2O/c1-13-10-22-19(24-16-11-23-26(12-16)20(28)30-21(2,3)4)25-17(13)14-6-8-15(9-7-14)18(27)29-5;1-14-11-23-20(25-17-12-24-27(13-17)10-9-22)26-19(14)16-6-4-15(5-7-16)18(28)3-2-8-21;1-12-9-20-18(23-15-10-21-22-11-15)24-17(12)14-6-4-13(5-7-14)16(25)3-2-8-19;1-9-6-16-15(19-12-7-17-18-8-12)20-13(9)10-2-4-11(5-3-10)14(21)22;1-8-7-15-13(14)16-11(8)9-3-5-10(6-4-9)12(17)18-2;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-8(2,3)15-7(12)10-5-6(4-9-10)11(13)14;1-8(2,3)13-7(12)11-5-6(9)4-10-11;7-6(8)3-1-4-5-2-3;3-1-2-4;1-2;;;;;/h6-12H,1-5H3,(H,22,24,25);4-7,11-13H,2-3,10H2,1H3,(H,23,25,26);4-7,9-11H,2-3H2,1H3,(H,21,22)(H,20,23,24);2-8H,1H3,(H,17,18)(H,21,22)(H,16,19,20);3-7H,1-2H3;1-6H3;4-5H,1-3H3;4-5H,9H2,1-3H3;1-2H,(H,4,5);1H2;1H3;3*1H4;;1H2/q;;;;;;;;;;;;;;+1;/p-1/i;;;;;;;;;;1D
• InChIKey: FDYKQZVOGAIHMP-QMQYFFRASA-M
• XLogP: 22.36
• TPSA: 836.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 53
• Rotatable Bonds: 25
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2597.61
LogP ≤ 5	22.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 4-nitropyrazole-1-carboxylate;2-chloroacetonitrile;4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;deuterio(fluoro)methane;methane;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1H-pyrazole;hydroxide?

The IUPAC name of sodium;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 4-nitropyrazole-1-carboxylate;2-chloroacetonitrile;4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;deuterio(fluoro)methane;methane;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1H-pyrazole;hydroxide (CID 167565038) is sodium;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 4-nitropyrazole-1-carboxylate;2-chloroacetonitrile;4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;deuterio(fluoro)methane;methane;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1H-pyrazole;hydroxide.

What is the SMILES notation for sodium;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 4-nitropyrazole-1-carboxylate;2-chloroacetonitrile;4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;deuterio(fluoro)methane;methane;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1H-pyrazole;hydroxide?

The canonical SMILES for sodium;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 4-nitropyrazole-1-carboxylate;2-chloroacetonitrile;4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;deuterio(fluoro)methane;methane;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1H-pyrazole;hydroxide is C.C.C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1cc(N)cn1.CC(C)(C)OC(=O)n1cc([N+](=O)[O-])cn1.COC(=O)c1ccc(-c2nc(Cl)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C(=O)OC(C)(C)C)c3)ncc2C)cc1.Cc1cnc(Nc2cn[nH]c2)nc1-c1ccc(C(=O)CCC#N)cc1.Cc1cnc(Nc2cn[nH]c2)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(CC#N)c2)nc1-c1ccc(C(=O)CCC#N)cc1.N#CCCl.O=[N+]([O-])c1cn[nH]c1.[2H]CF.[Na+].[OH-].

What is the InChIKey of sodium;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 4-nitropyrazole-1-carboxylate;2-chloroacetonitrile;4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;deuterio(fluoro)methane;methane;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1H-pyrazole;hydroxide?

The InChIKey is FDYKQZVOGAIHMP-QMQYFFRASA-M. The full InChI is InChI=1S/C21H23N5O4.C20H17N7O.C18H16N6O.C15H13N5O2.C13H11ClN2O2.C10H18O5.C8H11N3O4.C8H13N3O2.C3H3N3O2.C2H2ClN.CH3F.3CH4.Na.H2O/c1-13-10-22-19(24-16-11-23-26(12-16)20(28)30-21(2,3)4)25-17(13)14-6-8-15(9-7-14)18(27)29-5;1-14-11-23-20(25-17-12-24-27(13-17)10-9-22)26-19(14)16-6-4-15(5-7-16)18(28)3-2-8-21;1-12-9-20-18(23-15-10-21-22-11-15)24-17(12)14-6-4-13(5-7-14)16(25)3-2-8-19;1-9-6-16-15(19-12-7-17-18-8-12)20-13(9)10-2-4-11(5-3-10)14(21)22;1-8-7-15-13(14)16-11(8)9-3-5-10(6-4-9)12(17)18-2;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-8(2,3)15-7(12)10-5-6(4-9-10)11(13)14;1-8(2,3)13-7(12)11-5-6(9)4-10-11;7-6(8)3-1-4-5-2-3;3-1-2-4;1-2;;;;;/h6-12H,1-5H3,(H,22,24,25);4-7,11-13H,2-3,10H2,1H3,(H,23,25,26);4-7,9-11H,2-3H2,1H3,(H,21,22)(H,20,23,24);2-8H,1H3,(H,17,18)(H,21,22)(H,16,19,20);3-7H,1-2H3;1-6H3;4-5H,1-3H3;4-5H,9H2,1-3H3;1-2H,(H,4,5);1H2;1H3;3*1H4;;1H2/q;;;;;;;;;;;;;;+1;/p-1/i;;;;;;;;;;1D;;;;;.

What are the key properties of sodium;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 4-nitropyrazole-1-carboxylate;2-chloroacetonitrile;4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;deuterio(fluoro)methane;methane;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1H-pyrazole;hydroxide?

sodium;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 4-nitropyrazole-1-carboxylate;2-chloroacetonitrile;4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;deuterio(fluoro)methane;methane;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1H-pyrazole;hydroxide has a molecular weight of 2597.61 g/mol, XLogP of 22.36, 25 rotatable bonds, 9 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 4-nitropyrazole-1-carboxylate;2-chloroacetonitrile;4-[4-[2-[[1-(cyanomethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile;deuterio(fluoro)methane;methane;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-nitro-1H-pyrazole;hydroxide is sourced from PubChem (CID 167565038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).