ethyl 5-iodo-1H-pyrazole-3-carboxylate

C6H7IN2O2 — CID 14972073

IUPACethyl 5-iodo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(I)[nH]n1
InChIInChI=1S/C6H7IN2O2/c1-2-11-6(10)4-3-5(7)9-8-4/h3H,2H2,1H3,(H,8,9)
InChIKeyPKGRSCADNBDVRY-UHFFFAOYSA-N
MW266.04 g/mol
LogP1.19
Rot. Bonds2

About ethyl 5-iodo-1H-pyrazole-3-carboxylate

ethyl 5-iodo-1H-pyrazole-3-carboxylate (PubChem CID 14972073) has the molecular formula C6H7IN2O2 and a molecular weight of 266.04 g/mol. Its IUPAC name is ethyl 5-iodo-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-iodo-1H-pyrazole-3-carboxylate
PubChem CID14972073
Molecular FormulaC6H7IN2O2
Molecular Weight266.04 g/mol
Exact Mass265.96
IUPAC Nameethyl 5-iodo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(I)[nH]n1
InChIInChI=1S/C6H7IN2O2/c1-2-11-6(10)4-3-5(7)9-8-4/h3H,2H2,1H3,(H,8,9)
InChIKeyPKGRSCADNBDVRY-UHFFFAOYSA-N
XLogP1.19
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.04
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-iodo-1H-pyrazole-3-carboxylate (CID 14972073) is ethyl 5-iodo-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-iodo-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-iodo-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(I)[nH]n1.
What is the InChIKey of ethyl 5-iodo-1H-pyrazole-3-carboxylate?
The InChIKey is PKGRSCADNBDVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IN2O2/c1-2-11-6(10)4-3-5(7)9-8-4/h3H,2H2,1H3,(H,8,9).
What are the key properties of ethyl 5-iodo-1H-pyrazole-3-carboxylate?
ethyl 5-iodo-1H-pyrazole-3-carboxylate has a molecular weight of 266.04 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-iodo-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 14972073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).