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

C14H14IN3O3 — CID 5296958

IUPACethyl 4-[[2-(4-iodopyrazol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cc(I)cn2)cc1
InChIInChI=1S/C14H14IN3O3/c1-2-21-14(20)10-3-5-12(6-4-10)17-13(19)9-18-8-11(15)7-16-18/h3-8H,2,9H2,1H3,(H,17,19)
InChIKeySYPHJRMMJXBPQG-UHFFFAOYSA-N
MW399.19 g/mol
LogP2.30
Rot. Bonds5

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

ethyl 4-[[2-(4-iodopyrazol-1-yl)acetyl]amino]benzoate (PubChem CID 5296958) has the molecular formula C14H14IN3O3 and a molecular weight of 399.19 g/mol. Its IUPAC name is ethyl 4-[[2-(4-iodopyrazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-iodopyrazol-1-yl)acetyl]amino]benzoate
PubChem CID5296958
Molecular FormulaC14H14IN3O3
Molecular Weight399.19 g/mol
Exact Mass399.01
IUPAC Nameethyl 4-[[2-(4-iodopyrazol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cc(I)cn2)cc1
InChIInChI=1S/C14H14IN3O3/c1-2-21-14(20)10-3-5-12(6-4-10)17-13(19)9-18-8-11(15)7-16-18/h3-8H,2,9H2,1H3,(H,17,19)
InChIKeySYPHJRMMJXBPQG-UHFFFAOYSA-N
XLogP2.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-iodopyrazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-iodopyrazol-1-yl)acetyl]amino]benzoate (CID 5296958) is ethyl 4-[[2-(4-iodopyrazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-iodopyrazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-iodopyrazol-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2cc(I)cn2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-iodopyrazol-1-yl)acetyl]amino]benzoate?
The InChIKey is SYPHJRMMJXBPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3O3/c1-2-21-14(20)10-3-5-12(6-4-10)17-13(19)9-18-8-11(15)7-16-18/h3-8H,2,9H2,1H3,(H,17,19).
What are the key properties of ethyl 4-[[2-(4-iodopyrazol-1-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(4-iodopyrazol-1-yl)acetyl]amino]benzoate has a molecular weight of 399.19 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-iodopyrazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 5296958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).