ethyl 5-iodo-1-pyridin-3-ylpyrazole-4-carboxylate

C11H10IN3O2 — CID 169213458

IUPACethyl 5-iodo-1-pyridin-3-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccnc2)c1I
InChIInChI=1S/C11H10IN3O2/c1-2-17-11(16)9-7-14-15(10(9)12)8-4-3-5-13-6-8/h3-7H,2H2,1H3
InChIKeyFNBASSVLVBZYAR-UHFFFAOYSA-N
MW343.12 g/mol
LogP2.05
Rot. Bonds3

About ethyl 5-iodo-1-pyridin-3-ylpyrazole-4-carboxylate

ethyl 5-iodo-1-pyridin-3-ylpyrazole-4-carboxylate (PubChem CID 169213458) has the molecular formula C11H10IN3O2 and a molecular weight of 343.12 g/mol. Its IUPAC name is ethyl 5-iodo-1-pyridin-3-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-iodo-1-pyridin-3-ylpyrazole-4-carboxylate
PubChem CID169213458
Molecular FormulaC11H10IN3O2
Molecular Weight343.12 g/mol
Exact Mass342.98
IUPAC Nameethyl 5-iodo-1-pyridin-3-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccnc2)c1I
InChIInChI=1S/C11H10IN3O2/c1-2-17-11(16)9-7-14-15(10(9)12)8-4-3-5-13-6-8/h3-7H,2H2,1H3
InChIKeyFNBASSVLVBZYAR-UHFFFAOYSA-N
XLogP2.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 52.05
H-Bond Donors ≤ 50
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 5-iodo-1-pyridin-3-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-iodo-1-pyridin-3-ylpyrazole-4-carboxylate (CID 169213458) is ethyl 5-iodo-1-pyridin-3-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-iodo-1-pyridin-3-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-iodo-1-pyridin-3-ylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccnc2)c1I.
What is the InChIKey of ethyl 5-iodo-1-pyridin-3-ylpyrazole-4-carboxylate?
The InChIKey is FNBASSVLVBZYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN3O2/c1-2-17-11(16)9-7-14-15(10(9)12)8-4-3-5-13-6-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 5-iodo-1-pyridin-3-ylpyrazole-4-carboxylate?
ethyl 5-iodo-1-pyridin-3-ylpyrazole-4-carboxylate has a molecular weight of 343.12 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-iodo-1-pyridin-3-ylpyrazole-4-carboxylate is sourced from PubChem (CID 169213458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).