2-aminoacetonitrile;4-(4-aminopyrazol-1-yl)-1-methylpiperidin-2-one;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;4-hydroxypiperidin-2-one;4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-methyl-4-(4-nitropyrazol-1-yl)piperidin-2-one;molecular hydrogen;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)piperidin-2-one;hydrochloride

C92H110Cl2N34O18 — CID 167607167

About 2-aminoacetonitrile;4-(4-aminopyrazol-1-yl)-1-methylpiperidin-2-one;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;4-hydroxypiperidin-2-one;4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-methyl-4-(4-nitropyrazol-1-yl)piperidin-2-one;molecular hydrogen;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)piperidin-2-one;hydrochloride

2-aminoacetonitrile;4-(4-aminopyrazol-1-yl)-1-methylpiperidin-2-one;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;4-hydroxypiperidin-2-one;4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-methyl-4-(4-nitropyrazol-1-yl)piperidin-2-one;molecular hydrogen;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)piperidin-2-one;hydrochloride (PubChem CID 167607167) has the molecular formula C92H110Cl2N34O18 and a molecular weight of 2051.02 g/mol. Its IUPAC name is 2-aminoacetonitrile;4-(4-aminopyrazol-1-yl)-1-methylpiperidin-2-one;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;4-hydroxypiperidin-2-one;4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-methyl-4-(4-nitropyrazol-1-yl)piperidin-2-one;molecular hydrogen;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)piperidin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 2-aminoacetonitrile;4-(4-aminopyrazol-1-yl)-1-methylpiperidin-2-one;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;4-hydroxypiperidin-2-one;4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-methyl-4-(4-nitropyrazol-1-yl)piperidin-2-one;molecular hydrogen;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)piperidin-2-one;hydrochloride
• PubChem CID: 167607167
• Molecular Formula: C92H110Cl2N34O18
• Molecular Weight: 2051.02 g/mol
• Exact Mass: 2048.81
• IUPAC Name: 2-aminoacetonitrile;4-(4-aminopyrazol-1-yl)-1-methylpiperidin-2-one;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;4-hydroxypiperidin-2-one;4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-methyl-4-(4-nitropyrazol-1-yl)piperidin-2-one;molecular hydrogen;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)piperidin-2-one;hydrochloride
• SMILES: CN1CCC(n2cc(N)cn2)CC1=O.CN1CCC(n2cc([N+](=O)[O-])cn2)CC1=O.Cc1cnc(Cl)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCN(C)C(=O)C3)c2)nc1-c1ccc(C(=O)NCC#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C)C(=O)C3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.N#CCN.O=C1CC(O)CCN1.O=C1CC(n2cc([N+](=O)[O-])cn2)CCN1.O=[N+]([O-])c1cn[nH]c1.[H][H]
• InChI: InChI=1S/C23H24N8O2.C21H22N6O3.C12H9ClN2O2.C9H12N4O3.C9H14N4O.C8H10N4O3.C5H9NO2.C3H3N3O2.C2H4N2.ClH.H2/c1-15-12-26-23(28-18-13-27-31(14-18)19-7-10-30(2)20(32)11-19)29-21(15)16-3-5-17(6-4-16)22(33)25-9-8-24;1-13-10-22-21(25-19(13)14-3-5-15(6-4-14)20(29)30)24-16-11-23-27(12-16)17-7-8-26(2)18(28)9-17;1-7-6-14-12(13)15-10(7)8-2-4-9(5-3-8)11(16)17;1-11-3-2-7(4-9(11)14)12-6-8(5-10-12)13(15)16;1-12-3-2-8(4-9(12)14)13-6-7(10)5-11-13;13-8-3-6(1-2-9-8)11-5-7(4-10-11)12(14)15;7-4-1-2-6-5(8)3-4;7-6(8)3-1-4-5-2-3;3-1-2-4;;/h3-6,12-14,19H,7,9-11H2,1-2H3,(H,25,33)(H,26,28,29);3-6,10-12,17H,7-9H2,1-2H3,(H,29,30)(H,22,24,25);2-6H,1H3,(H,16,17);5-7H,2-4H2,1H3;5-6,8H,2-4,10H2,1H3;4-6H,1-3H2,(H,9,13);4,7H,1-3H2,(H,6,8);1-2H,(H,4,5);1,3H2;2*1H
• InChIKey: IODFKWKEFKXJOB-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 711.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 19
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2051.02
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', '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 2-aminoacetonitrile;4-(4-aminopyrazol-1-yl)-1-methylpiperidin-2-one;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;4-hydroxypiperidin-2-one;4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-methyl-4-(4-nitropyrazol-1-yl)piperidin-2-one;molecular hydrogen;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)piperidin-2-one;hydrochloride?

The IUPAC name of 2-aminoacetonitrile;4-(4-aminopyrazol-1-yl)-1-methylpiperidin-2-one;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;4-hydroxypiperidin-2-one;4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-methyl-4-(4-nitropyrazol-1-yl)piperidin-2-one;molecular hydrogen;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)piperidin-2-one;hydrochloride (CID 167607167) is 2-aminoacetonitrile;4-(4-aminopyrazol-1-yl)-1-methylpiperidin-2-one;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;4-hydroxypiperidin-2-one;4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-methyl-4-(4-nitropyrazol-1-yl)piperidin-2-one;molecular hydrogen;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)piperidin-2-one;hydrochloride.

What is the SMILES notation for 2-aminoacetonitrile;4-(4-aminopyrazol-1-yl)-1-methylpiperidin-2-one;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;4-hydroxypiperidin-2-one;4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-methyl-4-(4-nitropyrazol-1-yl)piperidin-2-one;molecular hydrogen;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)piperidin-2-one;hydrochloride?

The canonical SMILES for 2-aminoacetonitrile;4-(4-aminopyrazol-1-yl)-1-methylpiperidin-2-one;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;4-hydroxypiperidin-2-one;4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-methyl-4-(4-nitropyrazol-1-yl)piperidin-2-one;molecular hydrogen;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)piperidin-2-one;hydrochloride is CN1CCC(n2cc(N)cn2)CC1=O.CN1CCC(n2cc([N+](=O)[O-])cn2)CC1=O.Cc1cnc(Cl)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCN(C)C(=O)C3)c2)nc1-c1ccc(C(=O)NCC#N)cc1.Cc1cnc(Nc2cnn(C3CCN(C)C(=O)C3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.N#CCN.O=C1CC(O)CCN1.O=C1CC(n2cc([N+](=O)[O-])cn2)CCN1.O=[N+]([O-])c1cn[nH]c1.[H][H].

What is the InChIKey of 2-aminoacetonitrile;4-(4-aminopyrazol-1-yl)-1-methylpiperidin-2-one;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;4-hydroxypiperidin-2-one;4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-methyl-4-(4-nitropyrazol-1-yl)piperidin-2-one;molecular hydrogen;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)piperidin-2-one;hydrochloride?

The InChIKey is IODFKWKEFKXJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2.C21H22N6O3.C12H9ClN2O2.C9H12N4O3.C9H14N4O.C8H10N4O3.C5H9NO2.C3H3N3O2.C2H4N2.ClH.H2/c1-15-12-26-23(28-18-13-27-31(14-18)19-7-10-30(2)20(32)11-19)29-21(15)16-3-5-17(6-4-16)22(33)25-9-8-24;1-13-10-22-21(25-19(13)14-3-5-15(6-4-14)20(29)30)24-16-11-23-27(12-16)17-7-8-26(2)18(28)9-17;1-7-6-14-12(13)15-10(7)8-2-4-9(5-3-8)11(16)17;1-11-3-2-7(4-9(11)14)12-6-8(5-10-12)13(15)16;1-12-3-2-8(4-9(12)14)13-6-7(10)5-11-13;13-8-3-6(1-2-9-8)11-5-7(4-10-11)12(14)15;7-4-1-2-6-5(8)3-4;7-6(8)3-1-4-5-2-3;3-1-2-4;;/h3-6,12-14,19H,7,9-11H2,1-2H3,(H,25,33)(H,26,28,29);3-6,10-12,17H,7-9H2,1-2H3,(H,29,30)(H,22,24,25);2-6H,1H3,(H,16,17);5-7H,2-4H2,1H3;5-6,8H,2-4,10H2,1H3;4-6H,1-3H2,(H,9,13);4,7H,1-3H2,(H,6,8);1-2H,(H,4,5);1,3H2;2*1H.

What are the key properties of 2-aminoacetonitrile;4-(4-aminopyrazol-1-yl)-1-methylpiperidin-2-one;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;4-hydroxypiperidin-2-one;4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-methyl-4-(4-nitropyrazol-1-yl)piperidin-2-one;molecular hydrogen;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)piperidin-2-one;hydrochloride?

2-aminoacetonitrile;4-(4-aminopyrazol-1-yl)-1-methylpiperidin-2-one;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;4-hydroxypiperidin-2-one;4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-methyl-4-(4-nitropyrazol-1-yl)piperidin-2-one;molecular hydrogen;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)piperidin-2-one;hydrochloride has a molecular weight of 2051.02 g/mol, XLogP of 8.92, 19 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoacetonitrile;4-(4-aminopyrazol-1-yl)-1-methylpiperidin-2-one;4-(2-chloro-5-methylpyrimidin-4-yl)benzoic acid;N-(cyanomethyl)-4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;4-hydroxypiperidin-2-one;4-[5-methyl-2-[[1-(1-methyl-2-oxopiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;1-methyl-4-(4-nitropyrazol-1-yl)piperidin-2-one;molecular hydrogen;4-nitro-1H-pyrazole;4-(4-nitropyrazol-1-yl)piperidin-2-one;hydrochloride is sourced from PubChem (CID 167607167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).