tert-butyl 2-(4-iodopyrazol-1-yl)propanoate

C10H15IN2O2 — CID 66338482

IUPACtert-butyl 2-(4-iodopyrazol-1-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)n1cc(I)cn1
InChIInChI=1S/C10H15IN2O2/c1-7(9(14)15-10(2,3)4)13-6-8(11)5-12-13/h5-7H,1-4H3
InChIKeyWNRGDXOTFXXOKK-UHFFFAOYSA-N
MW322.15 g/mol
LogP2.39
Rot. Bonds2

About tert-butyl 2-(4-iodopyrazol-1-yl)propanoate

tert-butyl 2-(4-iodopyrazol-1-yl)propanoate (PubChem CID 66338482) has the molecular formula C10H15IN2O2 and a molecular weight of 322.15 g/mol. Its IUPAC name is tert-butyl 2-(4-iodopyrazol-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-iodopyrazol-1-yl)propanoate
PubChem CID66338482
Molecular FormulaC10H15IN2O2
Molecular Weight322.15 g/mol
Exact Mass322.02
IUPAC Nametert-butyl 2-(4-iodopyrazol-1-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)n1cc(I)cn1
InChIInChI=1S/C10H15IN2O2/c1-7(9(14)15-10(2,3)4)13-6-8(11)5-12-13/h5-7H,1-4H3
InChIKeyWNRGDXOTFXXOKK-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
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 tert-butyl 2-(4-iodopyrazol-1-yl)propanoate?
The IUPAC name of tert-butyl 2-(4-iodopyrazol-1-yl)propanoate (CID 66338482) is tert-butyl 2-(4-iodopyrazol-1-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(4-iodopyrazol-1-yl)propanoate?
The canonical SMILES for tert-butyl 2-(4-iodopyrazol-1-yl)propanoate is CC(C(=O)OC(C)(C)C)n1cc(I)cn1.
What is the InChIKey of tert-butyl 2-(4-iodopyrazol-1-yl)propanoate?
The InChIKey is WNRGDXOTFXXOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN2O2/c1-7(9(14)15-10(2,3)4)13-6-8(11)5-12-13/h5-7H,1-4H3.
What are the key properties of tert-butyl 2-(4-iodopyrazol-1-yl)propanoate?
tert-butyl 2-(4-iodopyrazol-1-yl)propanoate has a molecular weight of 322.15 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-iodopyrazol-1-yl)propanoate is sourced from PubChem (CID 66338482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).