ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate

C13H19N5O5 — CID 4773615

IUPACethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2nc([N+](=O)[O-])cc2C)CC1
InChIInChI=1S/C13H19N5O5/c1-3-23-13(20)16-6-4-15(5-7-16)12(19)9-17-10(2)8-11(14-17)18(21)22/h8H,3-7,9H2,1-2H3
InChIKeyAZZBTPVHCUNKLY-UHFFFAOYSA-N
MW325.33 g/mol
LogP0.40
Rot. Bonds4

About ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate (PubChem CID 4773615) has the molecular formula C13H19N5O5 and a molecular weight of 325.33 g/mol. Its IUPAC name is ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate
PubChem CID4773615
Molecular FormulaC13H19N5O5
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Nameethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2nc([N+](=O)[O-])cc2C)CC1
InChIInChI=1S/C13H19N5O5/c1-3-23-13(20)16-6-4-15(5-7-16)12(19)9-17-10(2)8-11(14-17)18(21)22/h8H,3-7,9H2,1-2H3
InChIKeyAZZBTPVHCUNKLY-UHFFFAOYSA-N
XLogP0.40
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 50.40
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 2-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926
1-(4-benzylpiperazin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 671632
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 19531544
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 19531543
ethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19521289
ethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate
CID 86684029
N-cyclohexyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749619
3-(5-methyl-3-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297154
1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole
CID 118976149
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
CID 19560297
3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283152
2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27007991

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate (CID 4773615) is ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cn2nc([N+](=O)[O-])cc2C)CC1.
What is the InChIKey of ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is AZZBTPVHCUNKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O5/c1-3-23-13(20)16-6-4-15(5-7-16)12(19)9-17-10(2)8-11(14-17)18(21)22/h8H,3-7,9H2,1-2H3.
What are the key properties of ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 325.33 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 4773615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).