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

C54H86N12O9 — CID 158994855

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;6-ethyl-5-methyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methane;methyl 2-ethyl-3-oxobutanoate
SMILESC.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]3CCCCN3)[nH]n2c1=O.CCc1c(C)nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)[nH]n2c1=O
InChIInChI=1S/C19H28N4O3.C14H20N4O.C13H22N4O2.C7H12O3.CH4/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;1-3-10-9(2)16-13-8-12(17-18(13)14(10)19)11-6-4-5-7-15-11;1-13(2,3)19-12(18)17-7-5-4-6-10(17)9-8-11(14)16-15-9;1-4-6(5(2)8)7(9)10-3;/h11,15,21H,6-10H2,1-5H3;8,11,15,17H,3-7H2,1-2H3;8,10H,4-7H2,1-3H3,(H3,14,15,16);6H,4H2,1-3H3;1H4/t15-;11-;10-;;/m000../s1
InChIKeyKJTQQTGQIURXJS-UMZRPNQFSA-N
MW1047.36 g/mol
LogP8.93
Rot. Bonds8

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;6-ethyl-5-methyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methane;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;6-ethyl-5-methyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methane;methyl 2-ethyl-3-oxobutanoate (PubChem CID 158994855) has the molecular formula C54H86N12O9 and a molecular weight of 1047.36 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;6-ethyl-5-methyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methane;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;6-ethyl-5-methyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methane;methyl 2-ethyl-3-oxobutanoate
PubChem CID158994855
Molecular FormulaC54H86N12O9
Molecular Weight1047.36 g/mol
Exact Mass1046.66
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;6-ethyl-5-methyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methane;methyl 2-ethyl-3-oxobutanoate
SMILESC.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]3CCCCN3)[nH]n2c1=O.CCc1c(C)nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)[nH]n2c1=O
InChIInChI=1S/C19H28N4O3.C14H20N4O.C13H22N4O2.C7H12O3.CH4/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;1-3-10-9(2)16-13-8-12(17-18(13)14(10)19)11-6-4-5-7-15-11;1-13(2,3)19-12(18)17-7-5-4-6-10(17)9-8-11(14)16-15-9;1-4-6(5(2)8)7(9)10-3;/h11,15,21H,6-10H2,1-5H3;8,11,15,17H,3-7H2,1-2H3;8,10H,4-7H2,1-3H3,(H3,14,15,16);6H,4H2,1-3H3;1H4/t15-;11-;10-;;/m000../s1
InChIKeyKJTQQTGQIURXJS-UMZRPNQFSA-N
XLogP8.93
TPSA269.50 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.36
LogP ≤ 58.93
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;6-ethyl-5-methyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methane;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;5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methyl 2-ethyl-3-oxobutanoate
CID 161308317
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
tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;5,6-dimethyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;ethyl 2-methyl-3-oxobutanoate;methane;hydrochloride
CID 161250269
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
bis[bis(phosphanyl)phosphanyl]phosphanyl-bis[bis(phosphanyl)phosphanyl]phosphane;tert-butyl 2-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate;methane;2-(methanesulfonamido)-5-methylbenzoic acid;N-[4-methyl-2-[2-(9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;2-piperidin-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
CID 158737192
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
benzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 130205460
5,6-dimethyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;hydrochloride
CID 66624816

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;6-ethyl-5-methyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methane;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;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) 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;6-ethyl-5-methyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methane;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;6-ethyl-5-methyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methane;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;6-ethyl-5-methyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methane;methyl 2-ethyl-3-oxobutanoate is C.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]3CCCCN3)[nH]n2c1=O.CCc1c(C)nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)[nH]n2c1=O.
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;6-ethyl-5-methyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methane;methyl 2-ethyl-3-oxobutanoate?
The InChIKey is KJTQQTGQIURXJS-UMZRPNQFSA-N. The full InChI is InChI=1S/C19H28N4O3.C14H20N4O.C13H22N4O2.C7H12O3.CH4/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;1-3-10-9(2)16-13-8-12(17-18(13)14(10)19)11-6-4-5-7-15-11;1-13(2,3)19-12(18)17-7-5-4-6-10(17)9-8-11(14)16-15-9;1-4-6(5(2)8)7(9)10-3;/h11,15,21H,6-10H2,1-5H3;8,11,15,17H,3-7H2,1-2H3;8,10H,4-7H2,1-3H3,(H3,14,15,16);6H,4H2,1-3H3;1H4/t15-;11-;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;6-ethyl-5-methyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methane;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;6-ethyl-5-methyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methane;methyl 2-ethyl-3-oxobutanoate has a molecular weight of 1047.36 g/mol, XLogP of 8.93, 8 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;6-ethyl-5-methyl-2-[(2S)-piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;methane;methyl 2-ethyl-3-oxobutanoate is sourced from PubChem (CID 158994855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).