acetaldehyde;1-benzylpyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;methyl 5-acetyl-1-(1-benzylpyrazol-3-yl)-2,6-dimethyl-4-oxopiperidine-3-carboxylate;methyl 3,5-dioxohexanoate

C103H126ClFN18O15 — CID 157123360

About acetaldehyde;1-benzylpyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;methyl 5-acetyl-1-(1-benzylpyrazol-3-yl)-2,6-dimethyl-4-oxopiperidine-3-carboxylate;methyl 3,5-dioxohexanoate

acetaldehyde;1-benzylpyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;methyl 5-acetyl-1-(1-benzylpyrazol-3-yl)-2,6-dimethyl-4-oxopiperidine-3-carboxylate;methyl 3,5-dioxohexanoate (PubChem CID 157123360) has the molecular formula C103H126ClFN18O15 and a molecular weight of 1910.70 g/mol. Its IUPAC name is acetaldehyde;1-benzylpyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;methyl 5-acetyl-1-(1-benzylpyrazol-3-yl)-2,6-dimethyl-4-oxopiperidine-3-carboxylate;methyl 3,5-dioxohexanoate.

Molecular Properties

• Compound Name: acetaldehyde;1-benzylpyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;methyl 5-acetyl-1-(1-benzylpyrazol-3-yl)-2,6-dimethyl-4-oxopiperidine-3-carboxylate;methyl 3,5-dioxohexanoate
• PubChem CID: 157123360
• Molecular Formula: C103H126ClFN18O15
• Molecular Weight: 1910.70 g/mol
• Exact Mass: 1908.93
• IUPAC Name: acetaldehyde;1-benzylpyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;methyl 5-acetyl-1-(1-benzylpyrazol-3-yl)-2,6-dimethyl-4-oxopiperidine-3-carboxylate;methyl 3,5-dioxohexanoate
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CC1CC(=O)CC(C)N1c1ccn(Cc2ccccc2)n1.CC1CC(O)CC(C)N1c1ccn(Cc2ccccc2)n1.CC1CC(O)CC(C)N1c1ccn[nH]1.CC=O.COC(=O)C1C(=O)C(C(C)=O)C(C)N(c2ccn(Cc3ccccc3)n2)C1C.COC(=O)CC(=O)CC(C)=O.Nc1ccn(Cc2ccccc2)n1
• InChI: InChI=1S/C21H25N3O4.C19H15ClFN3O3.C17H23N3O.C17H21N3O.C10H17N3O.C10H11N3.C7H10O4.C2H4O/c1-13-18(15(3)25)20(26)19(21(27)28-4)14(2)24(13)17-10-11-23(22-17)12-16-8-6-5-7-9-16;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;2*1-13-10-16(21)11-14(2)20(13)17-8-9-19(18-17)12-15-6-4-3-5-7-15;1-7-5-9(14)6-8(2)13(7)10-3-4-11-12-10;11-10-6-7-13(12-10)8-9-4-2-1-3-5-9;1-5(8)3-6(9)4-7(10)11-2;1-2-3/h5-11,13-14,18-19H,12H2,1-4H3;4-7H,9H2,1-3H3;3-9,13-14,16,21H,10-12H2,1-2H3;3-9,13-14H,10-12H2,1-2H3;3-4,7-9,14H,5-6H2,1-2H3,(H,11,12);1-7H,8H2,(H2,11,12);3-4H2,1-2H3;2H,1H3
• InChIKey: AIFSGVPEVWCZJQ-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 417.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1910.70
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-benzylpyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;methyl 5-acetyl-1-(1-benzylpyrazol-3-yl)-2,6-dimethyl-4-oxopiperidine-3-carboxylate;methyl 3,5-dioxohexanoate?

The IUPAC name of acetaldehyde;1-benzylpyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;methyl 5-acetyl-1-(1-benzylpyrazol-3-yl)-2,6-dimethyl-4-oxopiperidine-3-carboxylate;methyl 3,5-dioxohexanoate (CID 157123360) is acetaldehyde;1-benzylpyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;methyl 5-acetyl-1-(1-benzylpyrazol-3-yl)-2,6-dimethyl-4-oxopiperidine-3-carboxylate;methyl 3,5-dioxohexanoate.

What is the SMILES notation for acetaldehyde;1-benzylpyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;methyl 5-acetyl-1-(1-benzylpyrazol-3-yl)-2,6-dimethyl-4-oxopiperidine-3-carboxylate;methyl 3,5-dioxohexanoate?

The canonical SMILES for acetaldehyde;1-benzylpyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;methyl 5-acetyl-1-(1-benzylpyrazol-3-yl)-2,6-dimethyl-4-oxopiperidine-3-carboxylate;methyl 3,5-dioxohexanoate is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CC1CC(=O)CC(C)N1c1ccn(Cc2ccccc2)n1.CC1CC(O)CC(C)N1c1ccn(Cc2ccccc2)n1.CC1CC(O)CC(C)N1c1ccn[nH]1.CC=O.COC(=O)C1C(=O)C(C(C)=O)C(C)N(c2ccn(Cc3ccccc3)n2)C1C.COC(=O)CC(=O)CC(C)=O.Nc1ccn(Cc2ccccc2)n1.

What is the InChIKey of acetaldehyde;1-benzylpyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;methyl 5-acetyl-1-(1-benzylpyrazol-3-yl)-2,6-dimethyl-4-oxopiperidine-3-carboxylate;methyl 3,5-dioxohexanoate?

The InChIKey is AIFSGVPEVWCZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4.C19H15ClFN3O3.C17H23N3O.C17H21N3O.C10H17N3O.C10H11N3.C7H10O4.C2H4O/c1-13-18(15(3)25)20(26)19(21(27)28-4)14(2)24(13)17-10-11-23(22-17)12-16-8-6-5-7-9-16;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;2*1-13-10-16(21)11-14(2)20(13)17-8-9-19(18-17)12-15-6-4-3-5-7-15;1-7-5-9(14)6-8(2)13(7)10-3-4-11-12-10;11-10-6-7-13(12-10)8-9-4-2-1-3-5-9;1-5(8)3-6(9)4-7(10)11-2;1-2-3/h5-11,13-14,18-19H,12H2,1-4H3;4-7H,9H2,1-3H3;3-9,13-14,16,21H,10-12H2,1-2H3;3-9,13-14H,10-12H2,1-2H3;3-4,7-9,14H,5-6H2,1-2H3,(H,11,12);1-7H,8H2,(H2,11,12);3-4H2,1-2H3;2H,1H3.

What are the key properties of acetaldehyde;1-benzylpyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;methyl 5-acetyl-1-(1-benzylpyrazol-3-yl)-2,6-dimethyl-4-oxopiperidine-3-carboxylate;methyl 3,5-dioxohexanoate?

acetaldehyde;1-benzylpyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;methyl 5-acetyl-1-(1-benzylpyrazol-3-yl)-2,6-dimethyl-4-oxopiperidine-3-carboxylate;methyl 3,5-dioxohexanoate has a molecular weight of 1910.70 g/mol, XLogP of 14.91, 19 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;1-benzylpyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;methyl 5-acetyl-1-(1-benzylpyrazol-3-yl)-2,6-dimethyl-4-oxopiperidine-3-carboxylate;methyl 3,5-dioxohexanoate is sourced from PubChem (CID 157123360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).