tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl 2-ethyl-3-oxobutanoate

C52H80N12O9 — CID 161308317

IUPACtert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl 2-ethyl-3-oxobutanoate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1cc(N)n[nH]1.CCC(C(C)=O)C(=O)OC.CCc1c(C)nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)[nH]n2c1=O.Cc1nc2cc([C@@H]3CCCCN3)[nH]n2c(=O)c1C
InChIInChI=1S/C19H28N4O3.C13H22N4O2.C13H18N4O.C7H12O3/c1-6-13-12(2)20-16-11-14(21-23(16)17(13)24)15-9-7-8-10-22(15)18(25)26-19(3,4)5;1-13(2,3)19-12(18)17-7-5-4-6-10(17)9-8-11(14)16-15-9;1-8-9(2)15-12-7-11(16-17(12)13(8)18)10-5-3-4-6-14-10;1-4-6(5(2)8)7(9)10-3/h11,15,21H,6-10H2,1-5H3;8,10H,4-7H2,1-3H3,(H3,14,15,16);7,10,14,16H,3-6H2,1-2H3;6H,4H2,1-3H3/t15-;2*10-;/m000./s1
InChIKeyCUWQBXUVMWPNLI-MEQMDKBHSA-N
MW1017.29 g/mol
LogP8.04
Rot. Bonds7

About tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl 2-ethyl-3-oxobutanoate

tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl 2-ethyl-3-oxobutanoate (PubChem CID 161308317) has the molecular formula C52H80N12O9 and a molecular weight of 1017.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl 2-ethyl-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl 2-ethyl-3-oxobutanoate
PubChem CID161308317
Molecular FormulaC52H80N12O9
Molecular Weight1017.29 g/mol
Exact Mass1016.62
IUPAC Nametert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl 2-ethyl-3-oxobutanoate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1cc(N)n[nH]1.CCC(C(C)=O)C(=O)OC.CCc1c(C)nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)[nH]n2c1=O.Cc1nc2cc([C@@H]3CCCCN3)[nH]n2c(=O)c1C
InChIInChI=1S/C19H28N4O3.C13H22N4O2.C13H18N4O.C7H12O3/c1-6-13-12(2)20-16-11-14(21-23(16)17(13)24)15-9-7-8-10-22(15)18(25)26-19(3,4)5;1-13(2,3)19-12(18)17-7-5-4-6-10(17)9-8-11(14)16-15-9;1-8-9(2)15-12-7-11(16-17(12)13(8)18)10-5-3-4-6-14-10;1-4-6(5(2)8)7(9)10-3/h11,15,21H,6-10H2,1-5H3;8,10H,4-7H2,1-3H3,(H3,14,15,16);7,10,14,16H,3-6H2,1-2H3;6H,4H2,1-3H3/t15-;2*10-;/m000./s1
InChIKeyCUWQBXUVMWPNLI-MEQMDKBHSA-N
XLogP8.04
TPSA269.50 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.29
LogP ≤ 58.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl 2-ethyl-3-oxobutanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;6-ethyl-5-methyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methane;methyl 2-ethyl-3-oxobutanoate
CID 158994855
tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 58029491
tert-butyl (2R)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 58029440
tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate
CID 73424849
5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;hydrochloride
CID 66624816
benzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 130205460
tert-butyl (2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carboxylate
CID 58029339
tert-butyl 2-(5-cyclopropyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 76668485
2-[1-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-2-yl]-6-ethyl-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110216136
5-butan-2-yl-6-methyl-2-piperidin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 123550741
tert-butyl (2S)-2-(7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5-chloro-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride
CID 159632079
6-ethyl-5-methyl-2-[1-(pyridine-3-carbonyl)piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110216122

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl 2-ethyl-3-oxobutanoate?
The IUPAC name of tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl 2-ethyl-3-oxobutanoate (CID 161308317) is tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl 2-ethyl-3-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl 2-ethyl-3-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl 2-ethyl-3-oxobutanoate is CC(C)(C)OC(=O)N1CCCC[C@H]1c1cc(N)n[nH]1.CCC(C(C)=O)C(=O)OC.CCc1c(C)nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)[nH]n2c1=O.Cc1nc2cc([C@@H]3CCCCN3)[nH]n2c(=O)c1C.
What is the InChIKey of tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl 2-ethyl-3-oxobutanoate?
The InChIKey is CUWQBXUVMWPNLI-MEQMDKBHSA-N. The full InChI is InChI=1S/C19H28N4O3.C13H22N4O2.C13H18N4O.C7H12O3/c1-6-13-12(2)20-16-11-14(21-23(16)17(13)24)15-9-7-8-10-22(15)18(25)26-19(3,4)5;1-13(2,3)19-12(18)17-7-5-4-6-10(17)9-8-11(14)16-15-9;1-8-9(2)15-12-7-11(16-17(12)13(8)18)10-5-3-4-6-14-10;1-4-6(5(2)8)7(9)10-3/h11,15,21H,6-10H2,1-5H3;8,10H,4-7H2,1-3H3,(H3,14,15,16);7,10,14,16H,3-6H2,1-2H3;6H,4H2,1-3H3/t15-;2*10-;/m000./s1.
What are the key properties of tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl 2-ethyl-3-oxobutanoate?
tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl 2-ethyl-3-oxobutanoate has a molecular weight of 1017.29 g/mol, XLogP of 8.04, 7 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(6-ethyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl 2-ethyl-3-oxobutanoate is sourced from PubChem (CID 161308317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).