methyl 4-iodo-1-methylpyrazole-5-carboxylate

C6H7IN2O2 — CID 673644

IUPACmethyl 4-iodo-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(I)cnn1C
InChIInChI=1S/C6H7IN2O2/c1-9-5(6(10)11-2)4(7)3-8-9/h3H,1-2H3
InChIKeyOTYGSOJERQNQFY-UHFFFAOYSA-N
MW266.04 g/mol
LogP0.81
Rot. Bonds1

About methyl 4-iodo-1-methylpyrazole-5-carboxylate

methyl 4-iodo-1-methylpyrazole-5-carboxylate (PubChem CID 673644) has the molecular formula C6H7IN2O2 and a molecular weight of 266.04 g/mol. Its IUPAC name is methyl 4-iodo-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-iodo-1-methylpyrazole-5-carboxylate
PubChem CID673644
Molecular FormulaC6H7IN2O2
Molecular Weight266.04 g/mol
Exact Mass265.96
IUPAC Namemethyl 4-iodo-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(I)cnn1C
InChIInChI=1S/C6H7IN2O2/c1-9-5(6(10)11-2)4(7)3-8-9/h3H,1-2H3
InChIKeyOTYGSOJERQNQFY-UHFFFAOYSA-N
XLogP0.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.04
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-iodo-1-methyl-1H-pyrazole-3-carboxylic acid
CID 619777
4-Iodo-1-methyl-1H-pyrazole-5-carboxylic acid
CID 673687
methyl 1-methyl-1H-pyrazole-5-carboxylate
CID 7017174
methyl 1-methyl-1H-pyrazole-3-carboxylate
CID 7017175
Methyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate
CID 673643
Methyl 4-bromo-1-methyl-1H-pyrazole-3-carboxylate
CID 605117
1,4-dimethyl-1H-pyrazole-5-carboxylic acid
CID 643150
methyl 4-amino-1-methyl-1H-pyrazole-5-carboxylate
CID 4715109
methyl 4-iodo-1-methyl-1H-pyrazole-3-carboxylate
CID 11369118
Ethyl 5-(methoxycarbonyl)-1H-pyrazole-1-acetate
CID 19576815
2-(3-(methoxycarbonyl)-1H-pyrazol-1-yl)acetic acid
CID 25247544
methyl 1-propyl-1H-pyrazole-5-carboxylate
CID 25252379

Frequently Asked Questions

What is the IUPAC name of methyl 4-iodo-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-iodo-1-methylpyrazole-5-carboxylate (CID 673644) is methyl 4-iodo-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-iodo-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-iodo-1-methylpyrazole-5-carboxylate is COC(=O)c1c(I)cnn1C.
What is the InChIKey of methyl 4-iodo-1-methylpyrazole-5-carboxylate?
The InChIKey is OTYGSOJERQNQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IN2O2/c1-9-5(6(10)11-2)4(7)3-8-9/h3H,1-2H3.
What are the key properties of methyl 4-iodo-1-methylpyrazole-5-carboxylate?
methyl 4-iodo-1-methylpyrazole-5-carboxylate has a molecular weight of 266.04 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 673644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).