3-methyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole

C10H7Cl3N2O2S — CID 2988390

IUPAC3-methyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole
SMILESCc1ccn(S(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)n1
InChIInChI=1S/C10H7Cl3N2O2S/c1-6-4-5-15(14-6)18(16,17)8-3-2-7(11)9(12)10(8)13/h2-5H,1H3
InChIKeyLNHMVDKVPGSDCM-UHFFFAOYSA-N
MW325.60 g/mol
LogP3.39
Rot. Bonds2

About 3-methyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole

3-methyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole (PubChem CID 2988390) has the molecular formula C10H7Cl3N2O2S and a molecular weight of 325.60 g/mol. Its IUPAC name is 3-methyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole.

Molecular Properties

Compound Name3-methyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole
PubChem CID2988390
Molecular FormulaC10H7Cl3N2O2S
Molecular Weight325.60 g/mol
Exact Mass323.93
IUPAC Name3-methyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole
SMILESCc1ccn(S(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)n1
InChIInChI=1S/C10H7Cl3N2O2S/c1-6-4-5-15(14-6)18(16,17)8-3-2-7(11)9(12)10(8)13/h2-5H,1H3
InChIKeyLNHMVDKVPGSDCM-UHFFFAOYSA-N
XLogP3.39
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.60
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole?
The IUPAC name of 3-methyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole (CID 2988390) is 3-methyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole.
What is the SMILES notation for 3-methyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole?
The canonical SMILES for 3-methyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole is Cc1ccn(S(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)n1.
What is the InChIKey of 3-methyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole?
The InChIKey is LNHMVDKVPGSDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3N2O2S/c1-6-4-5-15(14-6)18(16,17)8-3-2-7(11)9(12)10(8)13/h2-5H,1H3.
What are the key properties of 3-methyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole?
3-methyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole has a molecular weight of 325.60 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole is sourced from PubChem (CID 2988390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).