iodo 5-chloro-1,3-dimethylpyrazole-4-sulfonate

C5H6ClIN2O3S — CID 143700914

IUPACiodo 5-chloro-1,3-dimethylpyrazole-4-sulfonate
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)OI
InChIInChI=1S/C5H6ClIN2O3S/c1-3-4(13(10,11)12-7)5(6)9(2)8-3/h1-2H3
InChIKeyPSNGHRVSJGTPAW-UHFFFAOYSA-N
MW336.54 g/mol
LogP1.44
Rot. Bonds2

About iodo 5-chloro-1,3-dimethylpyrazole-4-sulfonate

iodo 5-chloro-1,3-dimethylpyrazole-4-sulfonate (PubChem CID 143700914) has the molecular formula C5H6ClIN2O3S and a molecular weight of 336.54 g/mol. Its IUPAC name is iodo 5-chloro-1,3-dimethylpyrazole-4-sulfonate.

Molecular Properties

Compound Nameiodo 5-chloro-1,3-dimethylpyrazole-4-sulfonate
PubChem CID143700914
Molecular FormulaC5H6ClIN2O3S
Molecular Weight336.54 g/mol
Exact Mass335.88
IUPAC Nameiodo 5-chloro-1,3-dimethylpyrazole-4-sulfonate
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)OI
InChIInChI=1S/C5H6ClIN2O3S/c1-3-4(13(10,11)12-7)5(6)9(2)8-3/h1-2H3
InChIKeyPSNGHRVSJGTPAW-UHFFFAOYSA-N
XLogP1.44
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.54
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate
CID 47315143
(4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate
CID 2777132
5-chloro-1,3-dimethylpyrazole-4-sulfonic acid;hydrochloride
CID 174268222
N'-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N,N-dimethylmethanimidamide
CID 2777153
5-chloro-3-methyl-1-(trideuteriomethyl)pyrazole-4-sulfonyl chloride
CID 168797531
N-butyl-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
CID 3765982
4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylthiomorpholine
CID 3868687
5-chloro-N-[4-(4-chlorophenoxy)phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 3854841
(3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 56883410
N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethyl-2-methylsulfanylacetamide
CID 3713831
(1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane
CID 56902731
5-chloro-N-[4-(diethylamino)phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 3507128

Frequently Asked Questions

What is the IUPAC name of iodo 5-chloro-1,3-dimethylpyrazole-4-sulfonate?
The IUPAC name of iodo 5-chloro-1,3-dimethylpyrazole-4-sulfonate (CID 143700914) is iodo 5-chloro-1,3-dimethylpyrazole-4-sulfonate.
What is the SMILES notation for iodo 5-chloro-1,3-dimethylpyrazole-4-sulfonate?
The canonical SMILES for iodo 5-chloro-1,3-dimethylpyrazole-4-sulfonate is Cc1nn(C)c(Cl)c1S(=O)(=O)OI.
What is the InChIKey of iodo 5-chloro-1,3-dimethylpyrazole-4-sulfonate?
The InChIKey is PSNGHRVSJGTPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClIN2O3S/c1-3-4(13(10,11)12-7)5(6)9(2)8-3/h1-2H3.
What are the key properties of iodo 5-chloro-1,3-dimethylpyrazole-4-sulfonate?
iodo 5-chloro-1,3-dimethylpyrazole-4-sulfonate has a molecular weight of 336.54 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 5-chloro-1,3-dimethylpyrazole-4-sulfonate is sourced from PubChem (CID 143700914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).