methyl 3-bromo-4-iodo-1-methylpyrazole-5-carboxylate

C6H6BrIN2O2 — CID 170432289

IUPACmethyl 3-bromo-4-iodo-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(I)c(Br)nn1C
InChIInChI=1S/C6H6BrIN2O2/c1-10-4(6(11)12-2)3(8)5(7)9-10/h1-2H3
InChIKeyKWHAMPBKOQKEOJ-UHFFFAOYSA-N
MW344.93 g/mol
LogP1.57
Rot. Bonds1

About methyl 3-bromo-4-iodo-1-methylpyrazole-5-carboxylate

methyl 3-bromo-4-iodo-1-methylpyrazole-5-carboxylate (PubChem CID 170432289) has the molecular formula C6H6BrIN2O2 and a molecular weight of 344.93 g/mol. Its IUPAC name is methyl 3-bromo-4-iodo-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-4-iodo-1-methylpyrazole-5-carboxylate
PubChem CID170432289
Molecular FormulaC6H6BrIN2O2
Molecular Weight344.93 g/mol
Exact Mass343.87
IUPAC Namemethyl 3-bromo-4-iodo-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(I)c(Br)nn1C
InChIInChI=1S/C6H6BrIN2O2/c1-10-4(6(11)12-2)3(8)5(7)9-10/h1-2H3
InChIKeyKWHAMPBKOQKEOJ-UHFFFAOYSA-N
XLogP1.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.93
LogP ≤ 51.57
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 methyl 3-bromo-4-iodo-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 3-bromo-4-iodo-1-methylpyrazole-5-carboxylate (CID 170432289) is methyl 3-bromo-4-iodo-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-bromo-4-iodo-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 3-bromo-4-iodo-1-methylpyrazole-5-carboxylate is COC(=O)c1c(I)c(Br)nn1C.
What is the InChIKey of methyl 3-bromo-4-iodo-1-methylpyrazole-5-carboxylate?
The InChIKey is KWHAMPBKOQKEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrIN2O2/c1-10-4(6(11)12-2)3(8)5(7)9-10/h1-2H3.
What are the key properties of methyl 3-bromo-4-iodo-1-methylpyrazole-5-carboxylate?
methyl 3-bromo-4-iodo-1-methylpyrazole-5-carboxylate has a molecular weight of 344.93 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-iodo-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 170432289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).