ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate

C17H20N4O4 — CID 133360805

IUPACethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate
SMILESCCOC(=O)c1cc(N2CCC(c3ccn[nH]3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4/c1-2-25-17(22)14-11-13(3-4-16(14)21(23)24)20-9-6-12(7-10-20)15-5-8-18-19-15/h3-5,8,11-12H,2,6-7,9-10H2,1H3,(H,18,19)
InChIKeyIYLZATZNPMGRKA-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.88
Rot. Bonds5

About ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate

ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate (PubChem CID 133360805) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate
PubChem CID133360805
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Nameethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate
SMILESCCOC(=O)c1cc(N2CCC(c3ccn[nH]3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4/c1-2-25-17(22)14-11-13(3-4-16(14)21(23)24)20-9-6-12(7-10-20)15-5-8-18-19-15/h3-5,8,11-12H,2,6-7,9-10H2,1H3,(H,18,19)
InChIKeyIYLZATZNPMGRKA-UHFFFAOYSA-N
XLogP2.88
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate
CID 133360562
1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid
CID 122064608
1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 122058970
ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 133360841
1-(3-ethoxycarbonyl-4-nitrophenyl)-5-methylpiperidine-3-carboxylic acid
CID 122106954
ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate
CID 175096707
(3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid
CID 175104628
ethyl 6-chloro-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyridazine-4-carboxylate
CID 136560155
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine
CID 133441340
sodium;5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide;5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzoate;ethyl 5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzoate
CID 167667941

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate?
The IUPAC name of ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate (CID 133360805) is ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate.
What is the SMILES notation for ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate?
The canonical SMILES for ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate is CCOC(=O)c1cc(N2CCC(c3ccn[nH]3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate?
The InChIKey is IYLZATZNPMGRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-2-25-17(22)14-11-13(3-4-16(14)21(23)24)20-9-6-12(7-10-20)15-5-8-18-19-15/h3-5,8,11-12H,2,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate?
ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate has a molecular weight of 344.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate is sourced from PubChem (CID 133360805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).