5-bromo-1-cyclobutyl-4-iodopyrazole;1-cyclobutyl-4-iodopyrazole;tetrabromomethane

C15H17Br5I2N4 — CID 165049120

IUPAC5-bromo-1-cyclobutyl-4-iodopyrazole;1-cyclobutyl-4-iodopyrazole;tetrabromomethane
SMILESBrC(Br)(Br)Br.Brc1c(I)cnn1C1CCC1.Ic1cnn(C2CCC2)c1
InChIInChI=1S/C7H8BrIN2.C7H9IN2.CBr4/c8-7-6(9)4-10-11(7)5-2-1-3-5;8-6-4-9-10(5-6)7-2-1-3-7;2-1(3,4)5/h4-5H,1-3H2;4-5,7H,1-3H2;
InChIKeyPJRIYJXYVZJJEO-UHFFFAOYSA-N
MW906.66 g/mol
LogP8.37
Rot. Bonds2

About 5-bromo-1-cyclobutyl-4-iodopyrazole;1-cyclobutyl-4-iodopyrazole;tetrabromomethane

5-bromo-1-cyclobutyl-4-iodopyrazole;1-cyclobutyl-4-iodopyrazole;tetrabromomethane (PubChem CID 165049120) has the molecular formula C15H17Br5I2N4 and a molecular weight of 906.66 g/mol. Its IUPAC name is 5-bromo-1-cyclobutyl-4-iodopyrazole;1-cyclobutyl-4-iodopyrazole;tetrabromomethane.

Molecular Properties

Compound Name5-bromo-1-cyclobutyl-4-iodopyrazole;1-cyclobutyl-4-iodopyrazole;tetrabromomethane
PubChem CID165049120
Molecular FormulaC15H17Br5I2N4
Molecular Weight906.66 g/mol
Exact Mass901.55
IUPAC Name5-bromo-1-cyclobutyl-4-iodopyrazole;1-cyclobutyl-4-iodopyrazole;tetrabromomethane
SMILESBrC(Br)(Br)Br.Brc1c(I)cnn1C1CCC1.Ic1cnn(C2CCC2)c1
InChIInChI=1S/C7H8BrIN2.C7H9IN2.CBr4/c8-7-6(9)4-10-11(7)5-2-1-3-5;8-6-4-9-10(5-6)7-2-1-3-7;2-1(3,4)5/h4-5H,1-3H2;4-5,7H,1-3H2;
InChIKeyPJRIYJXYVZJJEO-UHFFFAOYSA-N
XLogP8.37
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.66
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate
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3-(4-iodopyrazol-1-yl)cyclopentan-1-ol
CID 155120651
1-cyclobutyl-4-methylpyrazole
CID 59225391
3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79625083
3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79637304
1-cyclopropyl-5-fluoro-4-iodopyrazole
CID 167721010
1-cyclopropyl-4-iodopyrazol-5-amine
CID 118075725
2-cycloheptyl-5-iodopyridazin-3-one
CID 114553728
1-amino-3-(4-iodopyrazol-1-yl)cyclohexane-1-carboxamide
CID 79637306

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-cyclobutyl-4-iodopyrazole;1-cyclobutyl-4-iodopyrazole;tetrabromomethane?
The IUPAC name of 5-bromo-1-cyclobutyl-4-iodopyrazole;1-cyclobutyl-4-iodopyrazole;tetrabromomethane (CID 165049120) is 5-bromo-1-cyclobutyl-4-iodopyrazole;1-cyclobutyl-4-iodopyrazole;tetrabromomethane.
What is the SMILES notation for 5-bromo-1-cyclobutyl-4-iodopyrazole;1-cyclobutyl-4-iodopyrazole;tetrabromomethane?
The canonical SMILES for 5-bromo-1-cyclobutyl-4-iodopyrazole;1-cyclobutyl-4-iodopyrazole;tetrabromomethane is BrC(Br)(Br)Br.Brc1c(I)cnn1C1CCC1.Ic1cnn(C2CCC2)c1.
What is the InChIKey of 5-bromo-1-cyclobutyl-4-iodopyrazole;1-cyclobutyl-4-iodopyrazole;tetrabromomethane?
The InChIKey is PJRIYJXYVZJJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrIN2.C7H9IN2.CBr4/c8-7-6(9)4-10-11(7)5-2-1-3-5;8-6-4-9-10(5-6)7-2-1-3-7;2-1(3,4)5/h4-5H,1-3H2;4-5,7H,1-3H2;.
What are the key properties of 5-bromo-1-cyclobutyl-4-iodopyrazole;1-cyclobutyl-4-iodopyrazole;tetrabromomethane?
5-bromo-1-cyclobutyl-4-iodopyrazole;1-cyclobutyl-4-iodopyrazole;tetrabromomethane has a molecular weight of 906.66 g/mol, XLogP of 8.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-cyclobutyl-4-iodopyrazole;1-cyclobutyl-4-iodopyrazole;tetrabromomethane is sourced from PubChem (CID 165049120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).