4-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole

C13H15ClN2O4S — CID 5299068

IUPAC4-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole
SMILESCOc1ccc(S(=O)(=O)n2nc(C)c(Cl)c2C)cc1OC
InChIInChI=1S/C13H15ClN2O4S/c1-8-13(14)9(2)16(15-8)21(17,18)10-5-6-11(19-3)12(7-10)20-4/h5-7H,1-4H3
InChIKeyUXACBKIDAKVUDU-UHFFFAOYSA-N
MW330.79 g/mol
LogP2.41
Rot. Bonds4

About 4-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole

4-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole (PubChem CID 5299068) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 4-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole
PubChem CID5299068
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name4-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole
SMILESCOc1ccc(S(=O)(=O)n2nc(C)c(Cl)c2C)cc1OC
InChIInChI=1S/C13H15ClN2O4S/c1-8-13(14)9(2)16(15-8)21(17,18)10-5-6-11(19-3)12(7-10)20-4/h5-7H,1-4H3
InChIKeyUXACBKIDAKVUDU-UHFFFAOYSA-N
XLogP2.41
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole?
The IUPAC name of 4-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole (CID 5299068) is 4-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole.
What is the SMILES notation for 4-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole?
The canonical SMILES for 4-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole is COc1ccc(S(=O)(=O)n2nc(C)c(Cl)c2C)cc1OC.
What is the InChIKey of 4-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole?
The InChIKey is UXACBKIDAKVUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-8-13(14)9(2)16(15-8)21(17,18)10-5-6-11(19-3)12(7-10)20-4/h5-7H,1-4H3.
What are the key properties of 4-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole?
4-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole has a molecular weight of 330.79 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylpyrazole is sourced from PubChem (CID 5299068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).