methyl 4-bromo-5-iodo-1H-pyrazole-3-carboxylate

C5H4BrIN2O2 — CID 15868373

IUPACmethyl 4-bromo-5-iodo-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(I)c1Br
InChIInChI=1S/C5H4BrIN2O2/c1-11-5(10)3-2(6)4(7)9-8-3/h1H3,(H,8,9)
InChIKeyHOKAVFCCONFNOQ-UHFFFAOYSA-N
MW330.91 g/mol
LogP1.56
Rot. Bonds1

About methyl 4-bromo-5-iodo-1H-pyrazole-3-carboxylate

methyl 4-bromo-5-iodo-1H-pyrazole-3-carboxylate (PubChem CID 15868373) has the molecular formula C5H4BrIN2O2 and a molecular weight of 330.91 g/mol. Its IUPAC name is methyl 4-bromo-5-iodo-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-iodo-1H-pyrazole-3-carboxylate
PubChem CID15868373
Molecular FormulaC5H4BrIN2O2
Molecular Weight330.91 g/mol
Exact Mass329.85
IUPAC Namemethyl 4-bromo-5-iodo-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(I)c1Br
InChIInChI=1S/C5H4BrIN2O2/c1-11-5(10)3-2(6)4(7)9-8-3/h1H3,(H,8,9)
InChIKeyHOKAVFCCONFNOQ-UHFFFAOYSA-N
XLogP1.56
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.91
LogP ≤ 51.56
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-bromo-5-iodo-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 4-bromo-5-iodo-1H-pyrazole-3-carboxylate (CID 15868373) is methyl 4-bromo-5-iodo-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-iodo-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-bromo-5-iodo-1H-pyrazole-3-carboxylate is COC(=O)c1n[nH]c(I)c1Br.
What is the InChIKey of methyl 4-bromo-5-iodo-1H-pyrazole-3-carboxylate?
The InChIKey is HOKAVFCCONFNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrIN2O2/c1-11-5(10)3-2(6)4(7)9-8-3/h1H3,(H,8,9).
What are the key properties of methyl 4-bromo-5-iodo-1H-pyrazole-3-carboxylate?
methyl 4-bromo-5-iodo-1H-pyrazole-3-carboxylate has a molecular weight of 330.91 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-iodo-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 15868373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).