ethyl 3-iodo-5-(propan-2-ylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate

C13H19IN4O3 — CID 10250753

IUPACethyl 3-iodo-5-(propan-2-ylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
SMILESCCOC(=O)n1nc(I)c2c1CCN(C(=O)NC(C)C)C2
InChIInChI=1S/C13H19IN4O3/c1-4-21-13(20)18-10-5-6-17(12(19)15-8(2)3)7-9(10)11(14)16-18/h8H,4-7H2,1-3H3,(H,15,19)
InChIKeyZLHJBAVWWCEZQC-UHFFFAOYSA-N
MW406.22 g/mol
LogP1.97
Rot. Bonds2

About ethyl 3-iodo-5-(propan-2-ylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate

ethyl 3-iodo-5-(propan-2-ylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (PubChem CID 10250753) has the molecular formula C13H19IN4O3 and a molecular weight of 406.22 g/mol. Its IUPAC name is ethyl 3-iodo-5-(propan-2-ylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodo-5-(propan-2-ylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
PubChem CID10250753
Molecular FormulaC13H19IN4O3
Molecular Weight406.22 g/mol
Exact Mass406.05
IUPAC Nameethyl 3-iodo-5-(propan-2-ylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
SMILESCCOC(=O)n1nc(I)c2c1CCN(C(=O)NC(C)C)C2
InChIInChI=1S/C13H19IN4O3/c1-4-21-13(20)18-10-5-6-17(12(19)15-8(2)3)7-9(10)11(14)16-18/h8H,4-7H2,1-3H3,(H,15,19)
InChIKeyZLHJBAVWWCEZQC-UHFFFAOYSA-N
XLogP1.97
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 51.97
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 3-iodo-5-(propan-2-ylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?
The IUPAC name of ethyl 3-iodo-5-(propan-2-ylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (CID 10250753) is ethyl 3-iodo-5-(propan-2-ylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate.
What is the SMILES notation for ethyl 3-iodo-5-(propan-2-ylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?
The canonical SMILES for ethyl 3-iodo-5-(propan-2-ylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is CCOC(=O)n1nc(I)c2c1CCN(C(=O)NC(C)C)C2.
What is the InChIKey of ethyl 3-iodo-5-(propan-2-ylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?
The InChIKey is ZLHJBAVWWCEZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN4O3/c1-4-21-13(20)18-10-5-6-17(12(19)15-8(2)3)7-9(10)11(14)16-18/h8H,4-7H2,1-3H3,(H,15,19).
What are the key properties of ethyl 3-iodo-5-(propan-2-ylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?
ethyl 3-iodo-5-(propan-2-ylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate has a molecular weight of 406.22 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-5-(propan-2-ylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 10250753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).