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

C12H19N5O4 — CID 103079671

IUPACethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nn(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H19N5O4/c1-3-21-12(18)16-6-4-9(5-7-16)13-11-10(17(19)20)8-15(2)14-11/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeySPFCLXCXELTLEZ-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.36
Rot. Bonds4

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

ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate (PubChem CID 103079671) has the molecular formula C12H19N5O4 and a molecular weight of 297.32 g/mol. Its IUPAC name is ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate
PubChem CID103079671
Molecular FormulaC12H19N5O4
Molecular Weight297.32 g/mol
Exact Mass297.14
IUPAC Nameethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nn(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H19N5O4/c1-3-21-12(18)16-6-4-9(5-7-16)13-11-10(17(19)20)8-15(2)14-11/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeySPFCLXCXELTLEZ-UHFFFAOYSA-N
XLogP1.36
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
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 4-[(4-amino-1-methylpyrazol-3-yl)amino]piperidine-1-carboxylate
CID 103077884
ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 23374509
1-methyl-4-nitro-N-(oxan-4-yl)pyrazol-3-amine
CID 103079711
ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
CID 22380652
1-ethyl-N-(1-methyl-4-nitropyrazol-3-yl)piperidin-3-amine
CID 103079772
ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate
CID 69177022
ethyl 4-[[6-[2-(dimethylamino)ethyl-methylamino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 3666516
ethyl 4-[[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 3717283
ethyl 4-(1H-pyrazol-4-ylamino)piperidine-1-carboxylate
CID 43776811
1-methyl-N-(3-methylcyclohexyl)-4-nitropyrazol-3-amine
CID 103079684
tert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate
CID 122604704
ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate
CID 126616999

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate (CID 103079671) is ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nn(C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate?
The InChIKey is SPFCLXCXELTLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-3-21-12(18)16-6-4-9(5-7-16)13-11-10(17(19)20)8-15(2)14-11/h8-9H,3-7H2,1-2H3,(H,13,14).
What are the key properties of ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate?
ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate has a molecular weight of 297.32 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 103079671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).