ethyl 4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate

C14H14N4O5 — CID 1256540

IUPACethyl 4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C14H14N4O5/c1-2-23-14(20)10-3-5-11(6-4-10)15-13(19)9-17-8-7-12(16-17)18(21)22/h3-8H,2,9H2,1H3,(H,15,19)
InChIKeyABOOPRMNLKLSKC-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.61
Rot. Bonds6

About ethyl 4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate

ethyl 4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate (PubChem CID 1256540) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is ethyl 4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate
PubChem CID1256540
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Nameethyl 4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C14H14N4O5/c1-2-23-14(20)10-3-5-11(6-4-10)15-13(19)9-17-8-7-12(16-17)18(21)22/h3-8H,2,9H2,1H3,(H,15,19)
InChIKeyABOOPRMNLKLSKC-UHFFFAOYSA-N
XLogP1.61
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.61
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate (CID 1256540) is ethyl 4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2ccc([N+](=O)[O-])n2)cc1.
What is the InChIKey of ethyl 4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate?
The InChIKey is ABOOPRMNLKLSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-2-23-14(20)10-3-5-11(6-4-10)15-13(19)9-17-8-7-12(16-17)18(21)22/h3-8H,2,9H2,1H3,(H,15,19).
What are the key properties of ethyl 4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate has a molecular weight of 318.29 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 1256540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).