ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate

C12H18N4O4 — CID 103080492

IUPACethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nn(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H18N4O4/c1-3-20-12(17)9-4-6-15(7-5-9)11-10(16(18)19)8-14(2)13-11/h8-9H,3-7H2,1-2H3
InChIKeyFCDPHVLCZALMPH-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.11
Rot. Bonds4

About ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate

ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate (PubChem CID 103080492) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate
PubChem CID103080492
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Nameethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nn(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H18N4O4/c1-3-20-12(17)9-4-6-15(7-5-9)11-10(16(18)19)8-14(2)13-11/h8-9H,3-7H2,1-2H3
InChIKeyFCDPHVLCZALMPH-UHFFFAOYSA-N
XLogP1.11
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.11
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

ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate
CID 103080502
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
methyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-3-carboxylate
CID 103080510
benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
CID 87275254
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate
CID 4920562
ethyl 1-[6-(ethylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23487096
ethyl 1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylate
CID 51245763
2-[4-(1-methyl-4-nitropyrazol-3-yl)piperazin-1-yl]acetic acid
CID 103079255
ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate
CID 171316301
[1-(1-methyl-4-nitropyrazol-3-yl)azetidin-3-yl]methanol
CID 103080430
ethyl 1-[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23493102

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate (CID 103080492) is ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nn(C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate?
The InChIKey is FCDPHVLCZALMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-3-20-12(17)9-4-6-15(7-5-9)11-10(16(18)19)8-14(2)13-11/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate?
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate is sourced from PubChem (CID 103080492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).