ethyl 1-tert-butyl-5-iodopyrazole-4-carboxylate

C10H15IN2O2 — CID 67491466

IUPACethyl 1-tert-butyl-5-iodopyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C)(C)C)c1I
InChIInChI=1S/C10H15IN2O2/c1-5-15-9(14)7-6-12-13(8(7)11)10(2,3)4/h6H,5H2,1-4H3
InChIKeyFREGHPVLEPOIFA-UHFFFAOYSA-N
MW322.15 g/mol
LogP2.42
Rot. Bonds2

About ethyl 1-tert-butyl-5-iodopyrazole-4-carboxylate

ethyl 1-tert-butyl-5-iodopyrazole-4-carboxylate (PubChem CID 67491466) has the molecular formula C10H15IN2O2 and a molecular weight of 322.15 g/mol. Its IUPAC name is ethyl 1-tert-butyl-5-iodopyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-5-iodopyrazole-4-carboxylate
PubChem CID67491466
Molecular FormulaC10H15IN2O2
Molecular Weight322.15 g/mol
Exact Mass322.02
IUPAC Nameethyl 1-tert-butyl-5-iodopyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C)(C)C)c1I
InChIInChI=1S/C10H15IN2O2/c1-5-15-9(14)7-6-12-13(8(7)11)10(2,3)4/h6H,5H2,1-4H3
InChIKeyFREGHPVLEPOIFA-UHFFFAOYSA-N
XLogP2.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-tert-butyl-5-iodopyrazole-4-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-5-iodopyrazole-4-carboxylate (CID 67491466) is ethyl 1-tert-butyl-5-iodopyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-5-iodopyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-5-iodopyrazole-4-carboxylate is CCOC(=O)c1cnn(C(C)(C)C)c1I.
What is the InChIKey of ethyl 1-tert-butyl-5-iodopyrazole-4-carboxylate?
The InChIKey is FREGHPVLEPOIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN2O2/c1-5-15-9(14)7-6-12-13(8(7)11)10(2,3)4/h6H,5H2,1-4H3.
What are the key properties of ethyl 1-tert-butyl-5-iodopyrazole-4-carboxylate?
ethyl 1-tert-butyl-5-iodopyrazole-4-carboxylate has a molecular weight of 322.15 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-5-iodopyrazole-4-carboxylate is sourced from PubChem (CID 67491466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).