4-bromo-1-(2-tert-butylsulfonylethyl)-3-iodopyrazole

C9H14BrIN2O2S — CID 106735149

IUPAC4-bromo-1-(2-tert-butylsulfonylethyl)-3-iodopyrazole
SMILESCC(C)(C)S(=O)(=O)CCn1cc(Br)c(I)n1
InChIInChI=1S/C9H14BrIN2O2S/c1-9(2,3)16(14,15)5-4-13-6-7(10)8(11)12-13/h6H,4-5H2,1-3H3
InChIKeySFEVIYVSKXNRGB-UHFFFAOYSA-N
MW421.10 g/mol
LogP2.46
Rot. Bonds3

About 4-bromo-1-(2-tert-butylsulfonylethyl)-3-iodopyrazole

4-bromo-1-(2-tert-butylsulfonylethyl)-3-iodopyrazole (PubChem CID 106735149) has the molecular formula C9H14BrIN2O2S and a molecular weight of 421.10 g/mol. Its IUPAC name is 4-bromo-1-(2-tert-butylsulfonylethyl)-3-iodopyrazole.

Molecular Properties

Compound Name4-bromo-1-(2-tert-butylsulfonylethyl)-3-iodopyrazole
PubChem CID106735149
Molecular FormulaC9H14BrIN2O2S
Molecular Weight421.10 g/mol
Exact Mass419.90
IUPAC Name4-bromo-1-(2-tert-butylsulfonylethyl)-3-iodopyrazole
SMILESCC(C)(C)S(=O)(=O)CCn1cc(Br)c(I)n1
InChIInChI=1S/C9H14BrIN2O2S/c1-9(2,3)16(14,15)5-4-13-6-7(10)8(11)12-13/h6H,4-5H2,1-3H3
InChIKeySFEVIYVSKXNRGB-UHFFFAOYSA-N
XLogP2.46
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.10
LogP ≤ 52.46
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-bromo-3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole
CID 112592605
4-bromo-1-(2-butoxyethyl)-3-iodopyrazole
CID 79785457
1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345702
3-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrazole
CID 106735199
4-bromo-3-iodo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
CID 79784992
4-bromo-3-iodo-1-[2-(4-methoxyphenyl)ethyl]pyrazole
CID 79784611
1-(2-tert-butylsulfonylethyl)-4-(chloromethyl)imidazole
CID 106720710
1-[1-(2-tert-butylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine
CID 106730571
4-bromo-1-[(4-bromophenyl)methyl]-3-iodopyrazole
CID 79784994
7-bromo-3-(2-tert-butylsulfonylethyl)quinazolin-4-one
CID 103710587
4-bromo-1-(3-ethylsulfonylpropyl)pyrazol-3-amine
CID 65093221
4-bromo-3-iodo-1-[(4-propan-2-ylphenyl)methyl]pyrazole
CID 79784426

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-tert-butylsulfonylethyl)-3-iodopyrazole?
The IUPAC name of 4-bromo-1-(2-tert-butylsulfonylethyl)-3-iodopyrazole (CID 106735149) is 4-bromo-1-(2-tert-butylsulfonylethyl)-3-iodopyrazole.
What is the SMILES notation for 4-bromo-1-(2-tert-butylsulfonylethyl)-3-iodopyrazole?
The canonical SMILES for 4-bromo-1-(2-tert-butylsulfonylethyl)-3-iodopyrazole is CC(C)(C)S(=O)(=O)CCn1cc(Br)c(I)n1.
What is the InChIKey of 4-bromo-1-(2-tert-butylsulfonylethyl)-3-iodopyrazole?
The InChIKey is SFEVIYVSKXNRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrIN2O2S/c1-9(2,3)16(14,15)5-4-13-6-7(10)8(11)12-13/h6H,4-5H2,1-3H3.
What are the key properties of 4-bromo-1-(2-tert-butylsulfonylethyl)-3-iodopyrazole?
4-bromo-1-(2-tert-butylsulfonylethyl)-3-iodopyrazole has a molecular weight of 421.10 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-tert-butylsulfonylethyl)-3-iodopyrazole is sourced from PubChem (CID 106735149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).