ethyl (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate

C9H13IN2O2 — CID 95800645

IUPACethyl (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate
SMILESCCOC(=O)[C@@H](C)n1cc(I)c(C)n1
InChIInChI=1S/C9H13IN2O2/c1-4-14-9(13)7(3)12-5-8(10)6(2)11-12/h5,7H,4H2,1-3H3/t7-/m1/s1
InChIKeyCMYCLRPEQOKYQY-SSDOTTSWSA-N
MW308.12 g/mol
LogP1.92
Rot. Bonds3

About ethyl (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate

ethyl (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate (PubChem CID 95800645) has the molecular formula C9H13IN2O2 and a molecular weight of 308.12 g/mol. Its IUPAC name is ethyl (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate
PubChem CID95800645
Molecular FormulaC9H13IN2O2
Molecular Weight308.12 g/mol
Exact Mass308.00
IUPAC Nameethyl (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate
SMILESCCOC(=O)[C@@H](C)n1cc(I)c(C)n1
InChIInChI=1S/C9H13IN2O2/c1-4-14-9(13)7(3)12-5-8(10)6(2)11-12/h5,7H,4H2,1-3H3/t7-/m1/s1
InChIKeyCMYCLRPEQOKYQY-SSDOTTSWSA-N
XLogP1.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 51.92
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 (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate?
The IUPAC name of ethyl (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate (CID 95800645) is ethyl (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate.
What is the SMILES notation for ethyl (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate?
The canonical SMILES for ethyl (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate is CCOC(=O)[C@@H](C)n1cc(I)c(C)n1.
What is the InChIKey of ethyl (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate?
The InChIKey is CMYCLRPEQOKYQY-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H13IN2O2/c1-4-14-9(13)7(3)12-5-8(10)6(2)11-12/h5,7H,4H2,1-3H3/t7-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate?
ethyl (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate has a molecular weight of 308.12 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate is sourced from PubChem (CID 95800645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).