1-(4-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-sulfonyl chloride

C11H9BrCl2N2O3S — CID 82918876

IUPAC1-(4-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-sulfonyl chloride
SMILESCOCc1nn(-c2ccc(Br)cc2)c(Cl)c1S(=O)(=O)Cl
InChIInChI=1S/C11H9BrCl2N2O3S/c1-19-6-9-10(20(14,17)18)11(13)16(15-9)8-4-2-7(12)3-5-8/h2-5H,6H2,1H3
InChIKeyQXFZZVDWPFFNAL-UHFFFAOYSA-N
MW400.08 g/mol
LogP3.36
Rot. Bonds4

About 1-(4-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-sulfonyl chloride

1-(4-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-sulfonyl chloride (PubChem CID 82918876) has the molecular formula C11H9BrCl2N2O3S and a molecular weight of 400.08 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-sulfonyl chloride
PubChem CID82918876
Molecular FormulaC11H9BrCl2N2O3S
Molecular Weight400.08 g/mol
Exact Mass397.89
IUPAC Name1-(4-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-sulfonyl chloride
SMILESCOCc1nn(-c2ccc(Br)cc2)c(Cl)c1S(=O)(=O)Cl
InChIInChI=1S/C11H9BrCl2N2O3S/c1-19-6-9-10(20(14,17)18)11(13)16(15-9)8-4-2-7(12)3-5-8/h2-5H,6H2,1H3
InChIKeyQXFZZVDWPFFNAL-UHFFFAOYSA-N
XLogP3.36
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.08
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(4-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-sulfonyl chloride (CID 82918876) is 1-(4-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(4-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(4-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-sulfonyl chloride is COCc1nn(-c2ccc(Br)cc2)c(Cl)c1S(=O)(=O)Cl.
What is the InChIKey of 1-(4-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-sulfonyl chloride?
The InChIKey is QXFZZVDWPFFNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrCl2N2O3S/c1-19-6-9-10(20(14,17)18)11(13)16(15-9)8-4-2-7(12)3-5-8/h2-5H,6H2,1H3.
What are the key properties of 1-(4-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-sulfonyl chloride?
1-(4-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-sulfonyl chloride has a molecular weight of 400.08 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82918876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).