ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate

C16H20N4O4 — CID 29427718

IUPACethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C16H20N4O4/c1-2-24-16(21)12-5-7-18(8-6-12)11-19-15-4-3-14(20(22)23)9-13(15)10-17-19/h3-4,9-10,12H,2,5-8,11H2,1H3
InChIKeyNRAUVILVQDUICP-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.18
Rot. Bonds5

About ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate (PubChem CID 29427718) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate
PubChem CID29427718
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Nameethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C16H20N4O4/c1-2-24-16(21)12-5-7-18(8-6-12)11-19-15-4-3-14(20(22)23)9-13(15)10-17-19/h3-4,9-10,12H,2,5-8,11H2,1H3
InChIKeyNRAUVILVQDUICP-UHFFFAOYSA-N
XLogP2.18
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.18
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'}

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Related Compounds

(2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone
CID 32794355
1-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-nitroindazole
CID 29427799
2-[4-[(5-nitroindazol-1-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 46665054
1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole
CID 35956497
N-butyl-N-methyl-1-[(6-nitroindazol-1-yl)methyl]piperidine-4-carboxamide
CID 47060778
2-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]acetamide
CID 47060708
ethyl 1-[(4-oxocinnolin-1-yl)methyl]piperidine-4-carboxylate
CID 9281949
ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 36694446
(3R)-1-[(5-nitroindazol-1-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 35976837
1-(1-ethylpiperidin-4-yl)-5-nitroindazole
CID 68610601
ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate
CID 39715932
ethyl 3-(5-nitroindazol-1-yl)propanoate;quinoline
CID 158247616

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate (CID 29427718) is ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1.
What is the InChIKey of ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate?
The InChIKey is NRAUVILVQDUICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-2-24-16(21)12-5-7-18(8-6-12)11-19-15-4-3-14(20(22)23)9-13(15)10-17-19/h3-4,9-10,12H,2,5-8,11H2,1H3.
What are the key properties of ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-nitroindazol-1-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 29427718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).