tert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate

C16H25N5O6 — CID 122604704

IUPACtert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)Nc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N5O6/c1-5-26-14(22)17-13-12(21(24)25)10-20(18-13)11-6-8-19(9-7-11)15(23)27-16(2,3)4/h10-11H,5-9H2,1-4H3,(H,17,18,22)
InChIKeyCQXMUTAVMCCWMB-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.93
Rot. Bonds4

About tert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 122604704) has the molecular formula C16H25N5O6 and a molecular weight of 383.41 g/mol. Its IUPAC name is tert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate
PubChem CID122604704
Molecular FormulaC16H25N5O6
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC Nametert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)Nc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N5O6/c1-5-26-14(22)17-13-12(21(24)25)10-20(18-13)11-6-8-19(9-7-11)15(23)27-16(2,3)4/h10-11H,5-9H2,1-4H3,(H,17,18,22)
InChIKeyCQXMUTAVMCCWMB-UHFFFAOYSA-N
XLogP2.93
TPSA128.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 171524613
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate
CID 103079671
tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate
CID 155194633
tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 177197342
tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
CID 177209110
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
tert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate
CID 170740910
tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 68897720
tert-butyl 4-[4-(propylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 107253321
tert-butyl 4-[4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 158983650
tert-butyl 4-[(3-chloro-5-nitropyrazol-1-yl)methyl]piperidine-1-carboxylate
CID 145427960

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate (CID 122604704) is tert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate is CCOC(=O)Nc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is CQXMUTAVMCCWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O6/c1-5-26-14(22)17-13-12(21(24)25)10-20(18-13)11-6-8-19(9-7-11)15(23)27-16(2,3)4/h10-11H,5-9H2,1-4H3,(H,17,18,22).
What are the key properties of tert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 383.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122604704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).