methyl (3S)-1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate

C12H16N4O5 — CID 78919600

IUPACmethyl (3S)-1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)Cn2ccc([N+](=O)[O-])n2)C1
InChIInChI=1S/C12H16N4O5/c1-21-12(18)9-3-2-5-14(7-9)11(17)8-15-6-4-10(13-15)16(19)20/h4,6,9H,2-3,5,7-8H2,1H3/t9-/m0/s1
InChIKeyICLSYOIMDHDQBN-VIFPVBQESA-N
MW296.28 g/mol
LogP0.20
Rot. Bonds4

About methyl (3S)-1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate

methyl (3S)-1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate (PubChem CID 78919600) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl (3S)-1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate
PubChem CID78919600
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Namemethyl (3S)-1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)Cn2ccc([N+](=O)[O-])n2)C1
InChIInChI=1S/C12H16N4O5/c1-21-12(18)9-3-2-5-14(7-9)11(17)8-15-6-4-10(13-15)16(19)20/h4,6,9H,2-3,5,7-8H2,1H3/t9-/m0/s1
InChIKeyICLSYOIMDHDQBN-VIFPVBQESA-N
XLogP0.20
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.20
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

methyl 4-[2-(3-nitropyrazol-1-yl)acetyl]morpholine-3-carboxylate
CID 115670046
(2R)-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 55149295
methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate
CID 78919193
1-[2-(3-aminopyrazol-1-yl)acetyl]-N-methylpiperidine-3-carboxamide
CID 103194086
methyl (3S)-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919538
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
methyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate
CID 79037659
3-(3-methoxycarbonylpiperidin-1-yl)-3-oxopropanoic acid
CID 115538673
2-ethyl-1-[2-(3-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 83058325
methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylate
CID 78919229
methyl 1-[2-(2,6-dichlorophenyl)acetyl]piperidine-3-carboxylate
CID 78919018
methyl 1-[2-(2-methylphenyl)acetyl]piperidine-3-carboxylate
CID 78919146

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate (CID 78919600) is methyl (3S)-1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)Cn2ccc([N+](=O)[O-])n2)C1.
What is the InChIKey of methyl (3S)-1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate?
The InChIKey is ICLSYOIMDHDQBN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N4O5/c1-21-12(18)9-3-2-5-14(7-9)11(17)8-15-6-4-10(13-15)16(19)20/h4,6,9H,2-3,5,7-8H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3S)-1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate?
methyl (3S)-1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate has a molecular weight of 296.28 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[2-(3-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 78919600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).