methyl 4-iodo-1H-pyrazole-5-carboxylate

C5H5IN2O2 — CID 15126157

IUPACmethyl 4-iodo-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1I
InChIInChI=1S/C5H5IN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8)
InChIKeyZRVNKQJWKJVSSF-UHFFFAOYSA-N
MW252.01 g/mol
LogP0.80
Rot. Bonds1

About methyl 4-iodo-1H-pyrazole-5-carboxylate

methyl 4-iodo-1H-pyrazole-5-carboxylate (PubChem CID 15126157) has the molecular formula C5H5IN2O2 and a molecular weight of 252.01 g/mol. Its IUPAC name is methyl 4-iodo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-iodo-1H-pyrazole-5-carboxylate
PubChem CID15126157
Molecular FormulaC5H5IN2O2
Molecular Weight252.01 g/mol
Exact Mass251.94
IUPAC Namemethyl 4-iodo-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1I
InChIInChI=1S/C5H5IN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8)
InChIKeyZRVNKQJWKJVSSF-UHFFFAOYSA-N
XLogP0.80
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.01
LogP ≤ 50.80
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 methyl 4-iodo-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-iodo-1H-pyrazole-5-carboxylate (CID 15126157) is methyl 4-iodo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-iodo-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-iodo-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]ncc1I.
What is the InChIKey of methyl 4-iodo-1H-pyrazole-5-carboxylate?
The InChIKey is ZRVNKQJWKJVSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5IN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8).
What are the key properties of methyl 4-iodo-1H-pyrazole-5-carboxylate?
methyl 4-iodo-1H-pyrazole-5-carboxylate has a molecular weight of 252.01 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 15126157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).