3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethyl-5-methylsulfonylpyrazole

C14H17ClN2O2S — CID 54072209

IUPAC3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethyl-5-methylsulfonylpyrazole
SMILESCc1cc(Cl)c(-c2nn(C)c(S(C)(=O)=O)c2C)cc1C
InChIInChI=1S/C14H17ClN2O2S/c1-8-6-11(12(15)7-9(8)2)13-10(3)14(17(4)16-13)20(5,18)19/h6-7H,1-5H3
InChIKeyMHFQJQAOTJEQOS-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.07
Rot. Bonds2

About 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethyl-5-methylsulfonylpyrazole

3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethyl-5-methylsulfonylpyrazole (PubChem CID 54072209) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethyl-5-methylsulfonylpyrazole.

Molecular Properties

Compound Name3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethyl-5-methylsulfonylpyrazole
PubChem CID54072209
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethyl-5-methylsulfonylpyrazole
SMILESCc1cc(Cl)c(-c2nn(C)c(S(C)(=O)=O)c2C)cc1C
InChIInChI=1S/C14H17ClN2O2S/c1-8-6-11(12(15)7-9(8)2)13-10(3)14(17(4)16-13)20(5,18)19/h6-7H,1-5H3
InChIKeyMHFQJQAOTJEQOS-UHFFFAOYSA-N
XLogP3.07
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethyl-5-methylsulfonylpyrazole?
The IUPAC name of 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethyl-5-methylsulfonylpyrazole (CID 54072209) is 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethyl-5-methylsulfonylpyrazole.
What is the SMILES notation for 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethyl-5-methylsulfonylpyrazole?
The canonical SMILES for 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethyl-5-methylsulfonylpyrazole is Cc1cc(Cl)c(-c2nn(C)c(S(C)(=O)=O)c2C)cc1C.
What is the InChIKey of 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethyl-5-methylsulfonylpyrazole?
The InChIKey is MHFQJQAOTJEQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-8-6-11(12(15)7-9(8)2)13-10(3)14(17(4)16-13)20(5,18)19/h6-7H,1-5H3.
What are the key properties of 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethyl-5-methylsulfonylpyrazole?
3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethyl-5-methylsulfonylpyrazole has a molecular weight of 312.82 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethyl-5-methylsulfonylpyrazole is sourced from PubChem (CID 54072209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).