tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate

C15H24N4O5 — CID 171524613

IUPACtert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate
SMILESCCOc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O5/c1-5-23-13-12(19(21)22)10-18(16-13)11-6-8-17(9-7-11)14(20)24-15(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyMYUAGIASWNGBGA-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.76
Rot. Bonds4

About tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 171524613) has the molecular formula C15H24N4O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate
PubChem CID171524613
Molecular FormulaC15H24N4O5
Molecular Weight340.38 g/mol
Exact Mass340.17
IUPAC Nametert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate
SMILESCCOc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O5/c1-5-23-13-12(19(21)22)10-18(16-13)11-6-8-17(9-7-11)14(20)24-15(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyMYUAGIASWNGBGA-UHFFFAOYSA-N
XLogP2.76
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate
CID 122604704
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
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 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate
CID 170740910
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
tert-butyl 4-(4-propanoylpyrazol-1-yl)piperidine-1-carboxylate
CID 155207963
tert-butyl 4-[(3-nitro-2-pyridinyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71630380
1-(1-ethylpiperidin-4-yl)-4-nitropyrazol-3-amine
CID 122604139
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate (CID 171524613) is tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate is CCOc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is MYUAGIASWNGBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O5/c1-5-23-13-12(19(21)22)10-18(16-13)11-6-8-17(9-7-11)14(20)24-15(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 171524613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).