tert-butyl 4-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;ethyl 2-formyl-3-oxopropanoate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylate

C38H56N8O10 — CID 159910375

IUPACtert-butyl 4-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;ethyl 2-formyl-3-oxopropanoate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(N)n[nH]2)CC1.CCOC(=O)C(C=O)C=O.CCOC(=O)c1cnc2cc(C3CCN(C(=O)OC(C)(C)C)CC3)nn2c1
InChIInChI=1S/C19H26N4O4.C13H22N4O2.C6H8O4/c1-5-26-17(24)14-11-20-16-10-15(21-23(16)12-14)13-6-8-22(9-7-13)18(25)27-19(2,3)4;1-13(2,3)19-12(18)17-6-4-9(5-7-17)10-8-11(14)16-15-10;1-2-10-6(9)5(3-7)4-8/h10-13H,5-9H2,1-4H3;8-9H,4-7H2,1-3H3,(H3,14,15,16);3-5H,2H2,1H3
InChIKeyNXCNPSYXFAMTTI-UHFFFAOYSA-N
MW784.91 g/mol
LogP4.69
Rot. Bonds8

About tert-butyl 4-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;ethyl 2-formyl-3-oxopropanoate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylate

tert-butyl 4-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;ethyl 2-formyl-3-oxopropanoate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 159910375) has the molecular formula C38H56N8O10 and a molecular weight of 784.91 g/mol. Its IUPAC name is tert-butyl 4-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;ethyl 2-formyl-3-oxopropanoate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;ethyl 2-formyl-3-oxopropanoate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID159910375
Molecular FormulaC38H56N8O10
Molecular Weight784.91 g/mol
Exact Mass784.41
IUPAC Nametert-butyl 4-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;ethyl 2-formyl-3-oxopropanoate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(N)n[nH]2)CC1.CCOC(=O)C(C=O)C=O.CCOC(=O)c1cnc2cc(C3CCN(C(=O)OC(C)(C)C)CC3)nn2c1
InChIInChI=1S/C19H26N4O4.C13H22N4O2.C6H8O4/c1-5-26-17(24)14-11-20-16-10-15(21-23(16)12-14)13-6-8-22(9-7-13)18(25)27-19(2,3)4;1-13(2,3)19-12(18)17-6-4-9(5-7-17)10-8-11(14)16-15-10;1-2-10-6(9)5(3-7)4-8/h10-13H,5-9H2,1-4H3;8-9H,4-7H2,1-3H3,(H3,14,15,16);3-5H,2H2,1H3
InChIKeyNXCNPSYXFAMTTI-UHFFFAOYSA-N
XLogP4.69
TPSA230.71 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.91
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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'}

Analyze tert-butyl 4-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;ethyl 2-formyl-3-oxopropanoate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyridine-6-carboxylate
CID 155167042
tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
CID 165440433
tert-butyl 4-[3-[1-(2-chloropropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 146098685
tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate
CID 73424849
tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 23531038
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)piperidine-1-carboxylate
CID 58029491
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
tert-butyl 4-(5-amino-1-benzhydrylpyrazol-3-yl)piperidine-1-carboxylate
CID 118267766
tert-butyl 4-(5-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate
CID 86702006
tert-butyl 4-(5-chloro-3-ethoxycarbonylthiophen-2-yl)piperidine-1-carboxylate
CID 178075880
tert-butyl 4-[4-(5-aminopyrazin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 139409469

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;ethyl 2-formyl-3-oxopropanoate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;ethyl 2-formyl-3-oxopropanoate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 159910375) is tert-butyl 4-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;ethyl 2-formyl-3-oxopropanoate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;ethyl 2-formyl-3-oxopropanoate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;ethyl 2-formyl-3-oxopropanoate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(N)n[nH]2)CC1.CCOC(=O)C(C=O)C=O.CCOC(=O)c1cnc2cc(C3CCN(C(=O)OC(C)(C)C)CC3)nn2c1.
What is the InChIKey of tert-butyl 4-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;ethyl 2-formyl-3-oxopropanoate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is NXCNPSYXFAMTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4.C13H22N4O2.C6H8O4/c1-5-26-17(24)14-11-20-16-10-15(21-23(16)12-14)13-6-8-22(9-7-13)18(25)27-19(2,3)4;1-13(2,3)19-12(18)17-6-4-9(5-7-17)10-8-11(14)16-15-10;1-2-10-6(9)5(3-7)4-8/h10-13H,5-9H2,1-4H3;8-9H,4-7H2,1-3H3,(H3,14,15,16);3-5H,2H2,1H3.
What are the key properties of tert-butyl 4-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;ethyl 2-formyl-3-oxopropanoate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
tert-butyl 4-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;ethyl 2-formyl-3-oxopropanoate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 784.91 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate;ethyl 2-formyl-3-oxopropanoate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 159910375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).