ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate

C15H22N4O5 — CID 51163970

IUPACethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)C1
InChIInChI=1S/C15H22N4O5/c1-4-24-15(21)12-6-5-7-17(8-12)13(20)9-18-11(3)14(19(22)23)10(2)16-18/h12H,4-9H2,1-3H3
InChIKeyAKBMQIKPOHLATM-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.21
Rot. Bonds5

About ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate

ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate (PubChem CID 51163970) has the molecular formula C15H22N4O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate
PubChem CID51163970
Molecular FormulaC15H22N4O5
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Nameethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)C1
InChIInChI=1S/C15H22N4O5/c1-4-24-15(21)12-6-5-7-17(8-12)13(20)9-18-11(3)14(19(22)23)10(2)16-18/h12H,4-9H2,1-3H3
InChIKeyAKBMQIKPOHLATM-UHFFFAOYSA-N
XLogP1.21
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.21
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

1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
ethyl 1-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 18207453
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 40580622
N-(5-bromo-2-pyridinyl)-1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxamide
CID 55931385
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 106671484
1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
CID 119381813
N-(2-aminoethyl)-1-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119482394
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 9395553
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 51215393
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 749623
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119493827
ethyl 1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-3-carboxylate
CID 110689806

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate (CID 51163970) is ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)C1.
What is the InChIKey of ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate?
The InChIKey is AKBMQIKPOHLATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O5/c1-4-24-15(21)12-6-5-7-17(8-12)13(20)9-18-11(3)14(19(22)23)10(2)16-18/h12H,4-9H2,1-3H3.
What are the key properties of ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate?
ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 51163970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).