ethyl 5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxylate

C13H16BrIN4O2 — CID 164719264

IUPACethyl 5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2cn(C)nc2I)c(Br)c1CC
InChIInChI=1S/C13H16BrIN4O2/c1-4-9-10(13(20)21-5-2)16-19(11(9)14)7-8-6-18(3)17-12(8)15/h6H,4-5,7H2,1-3H3
InChIKeyBLBGZPLTGJATSD-UHFFFAOYSA-N
MW467.11 g/mol
LogP2.77
Rot. Bonds5

About ethyl 5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxylate

ethyl 5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxylate (PubChem CID 164719264) has the molecular formula C13H16BrIN4O2 and a molecular weight of 467.11 g/mol. Its IUPAC name is ethyl 5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxylate
PubChem CID164719264
Molecular FormulaC13H16BrIN4O2
Molecular Weight467.11 g/mol
Exact Mass465.95
IUPAC Nameethyl 5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2cn(C)nc2I)c(Br)c1CC
InChIInChI=1S/C13H16BrIN4O2/c1-4-9-10(13(20)21-5-2)16-19(11(9)14)7-8-6-18(3)17-12(8)15/h6H,4-5,7H2,1-3H3
InChIKeyBLBGZPLTGJATSD-UHFFFAOYSA-N
XLogP2.77
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.11
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile;5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 165058619
diethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate
CID 167201572
diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate
CID 135309002
ethyl 5-amino-4-methyl-1-propylpyrazole-3-carboxylate
CID 165463383
ethyl 5-iodo-2-[(3-iodo-1-methylpyrazole-4-carbonyl)oxymethyl]-1-methylpyrazol-2-ium-4-carboxylate
CID 140879642
ethyl 5-bromo-1-butylimidazole-4-carboxylate
CID 15461785
ethyl 5-(4-bromo-2-ethylphenyl)-4-chloro-1-ethylpyrazole-3-carboxylate
CID 146287542
ethyl 5-bromo-1-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethenyl)pyrazole-3-carboxylate
CID 166162225
ethyl 2-methylpyrazolo[3,4-c]pyridine-7-carboxylate
CID 118987364
ethyl 2-amino-3-(1,3-dimethylpyrazol-4-yl)propanoate
CID 66518191
ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
CID 24799526
ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate
CID 91903053

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxylate (CID 164719264) is ethyl 5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxylate is CCOC(=O)c1nn(Cc2cn(C)nc2I)c(Br)c1CC.
What is the InChIKey of ethyl 5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxylate?
The InChIKey is BLBGZPLTGJATSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrIN4O2/c1-4-9-10(13(20)21-5-2)16-19(11(9)14)7-8-6-18(3)17-12(8)15/h6H,4-5,7H2,1-3H3.
What are the key properties of ethyl 5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxylate?
ethyl 5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxylate has a molecular weight of 467.11 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 164719264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).