5-chloro-1,3-dimethylpyrazole-4-sulfonic acid;hydrochloride

C5H8Cl2N2O3S — CID 174268222

IUPAC5-chloro-1,3-dimethylpyrazole-4-sulfonic acid;hydrochloride
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)O.Cl
InChIInChI=1S/C5H7ClN2O3S.ClH/c1-3-4(12(9,10)11)5(6)8(2)7-3;/h1-2H3,(H,9,10,11);1H
InChIKeyVDHHMGVZGOGMTH-UHFFFAOYSA-N
MW247.10 g/mol
LogP1.05
Rot. Bonds1

About 5-chloro-1,3-dimethylpyrazole-4-sulfonic acid;hydrochloride

5-chloro-1,3-dimethylpyrazole-4-sulfonic acid;hydrochloride (PubChem CID 174268222) has the molecular formula C5H8Cl2N2O3S and a molecular weight of 247.10 g/mol. Its IUPAC name is 5-chloro-1,3-dimethylpyrazole-4-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name5-chloro-1,3-dimethylpyrazole-4-sulfonic acid;hydrochloride
PubChem CID174268222
Molecular FormulaC5H8Cl2N2O3S
Molecular Weight247.10 g/mol
Exact Mass245.96
IUPAC Name5-chloro-1,3-dimethylpyrazole-4-sulfonic acid;hydrochloride
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)O.Cl
InChIInChI=1S/C5H7ClN2O3S.ClH/c1-3-4(12(9,10)11)5(6)8(2)7-3;/h1-2H3,(H,9,10,11);1H
InChIKeyVDHHMGVZGOGMTH-UHFFFAOYSA-N
XLogP1.05
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.10
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

iodo 5-chloro-1,3-dimethylpyrazole-4-sulfonate
CID 143700914
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-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-N-ethyl-2-methylsulfanylacetamide
CID 3713831
4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylthiomorpholine
CID 3868687
N-butyl-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
CID 3765982
1,3,5-trimethylpyrazole-4-sulfonyl chloride;hydrochloride
CID 51051877
phenyl 5-chloro-1,3-dimethylpyrazole-4-sulfonate
CID 47315143
(4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate
CID 2777132
(3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 56883410
1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-hydroxypiperidine-4-carboxylic acid
CID 56875241
(1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane
CID 56902731

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-dimethylpyrazole-4-sulfonic acid;hydrochloride?
The IUPAC name of 5-chloro-1,3-dimethylpyrazole-4-sulfonic acid;hydrochloride (CID 174268222) is 5-chloro-1,3-dimethylpyrazole-4-sulfonic acid;hydrochloride.
What is the SMILES notation for 5-chloro-1,3-dimethylpyrazole-4-sulfonic acid;hydrochloride?
The canonical SMILES for 5-chloro-1,3-dimethylpyrazole-4-sulfonic acid;hydrochloride is Cc1nn(C)c(Cl)c1S(=O)(=O)O.Cl.
What is the InChIKey of 5-chloro-1,3-dimethylpyrazole-4-sulfonic acid;hydrochloride?
The InChIKey is VDHHMGVZGOGMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2O3S.ClH/c1-3-4(12(9,10)11)5(6)8(2)7-3;/h1-2H3,(H,9,10,11);1H.
What are the key properties of 5-chloro-1,3-dimethylpyrazole-4-sulfonic acid;hydrochloride?
5-chloro-1,3-dimethylpyrazole-4-sulfonic acid;hydrochloride has a molecular weight of 247.10 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-dimethylpyrazole-4-sulfonic acid;hydrochloride is sourced from PubChem (CID 174268222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).