1-(4-chlorophenyl)sulfonyl-4-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole

C18H15Cl3N2O2S — CID 2805271

IUPAC1-(4-chlorophenyl)sulfonyl-4-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H15Cl3N2O2S/c1-11-15(10-16-17(20)4-3-5-18(16)21)12(2)23(22-11)26(24,25)14-8-6-13(19)7-9-14/h3-9H,10H2,1-2H3
InChIKeyXNIWCNAKGOVOIL-UHFFFAOYSA-N
MW429.76 g/mol
LogP5.29
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-4-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole

1-(4-chlorophenyl)sulfonyl-4-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole (PubChem CID 2805271) has the molecular formula C18H15Cl3N2O2S and a molecular weight of 429.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-4-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-4-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole
PubChem CID2805271
Molecular FormulaC18H15Cl3N2O2S
Molecular Weight429.76 g/mol
Exact Mass427.99
IUPAC Name1-(4-chlorophenyl)sulfonyl-4-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H15Cl3N2O2S/c1-11-15(10-16-17(20)4-3-5-18(16)21)12(2)23(22-11)26(24,25)14-8-6-13(19)7-9-14/h3-9H,10H2,1-2H3
InChIKeyXNIWCNAKGOVOIL-UHFFFAOYSA-N
XLogP5.29
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.76
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole (CID 2805271) is 1-(4-chlorophenyl)sulfonyl-4-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-4-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-4-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole is Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-4-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole?
The InChIKey is XNIWCNAKGOVOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N2O2S/c1-11-15(10-16-17(20)4-3-5-18(16)21)12(2)23(22-11)26(24,25)14-8-6-13(19)7-9-14/h3-9H,10H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-4-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole?
1-(4-chlorophenyl)sulfonyl-4-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole has a molecular weight of 429.76 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-4-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 2805271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).