5-chloro-4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-3-methyl-1-phenylpyrazole

C18H15Cl3N2O2S — CID 52635080

IUPAC5-chloro-4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-3-methyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(Cl)c1CS(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl3N2O2S/c1-12-15(18(21)23(22-12)14-5-3-2-4-6-14)11-26(24,25)10-13-7-8-16(19)17(20)9-13/h2-9H,10-11H2,1H3
InChIKeyFFCXHRDEYKSSLT-UHFFFAOYSA-N
MW429.76 g/mol
LogP5.26
Rot. Bonds5

About 5-chloro-4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-3-methyl-1-phenylpyrazole

5-chloro-4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-3-methyl-1-phenylpyrazole (PubChem CID 52635080) has the molecular formula C18H15Cl3N2O2S and a molecular weight of 429.76 g/mol. Its IUPAC name is 5-chloro-4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-3-methyl-1-phenylpyrazole.

Molecular Properties

Compound Name5-chloro-4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-3-methyl-1-phenylpyrazole
PubChem CID52635080
Molecular FormulaC18H15Cl3N2O2S
Molecular Weight429.76 g/mol
Exact Mass427.99
IUPAC Name5-chloro-4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-3-methyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(Cl)c1CS(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl3N2O2S/c1-12-15(18(21)23(22-12)14-5-3-2-4-6-14)11-26(24,25)10-13-7-8-16(19)17(20)9-13/h2-9H,10-11H2,1H3
InChIKeyFFCXHRDEYKSSLT-UHFFFAOYSA-N
XLogP5.26
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.76
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-3-methyl-1-phenylpyrazole?
The IUPAC name of 5-chloro-4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-3-methyl-1-phenylpyrazole (CID 52635080) is 5-chloro-4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-3-methyl-1-phenylpyrazole.
What is the SMILES notation for 5-chloro-4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-3-methyl-1-phenylpyrazole?
The canonical SMILES for 5-chloro-4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-3-methyl-1-phenylpyrazole is Cc1nn(-c2ccccc2)c(Cl)c1CS(=O)(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-chloro-4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-3-methyl-1-phenylpyrazole?
The InChIKey is FFCXHRDEYKSSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N2O2S/c1-12-15(18(21)23(22-12)14-5-3-2-4-6-14)11-26(24,25)10-13-7-8-16(19)17(20)9-13/h2-9H,10-11H2,1H3.
What are the key properties of 5-chloro-4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-3-methyl-1-phenylpyrazole?
5-chloro-4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-3-methyl-1-phenylpyrazole has a molecular weight of 429.76 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-3-methyl-1-phenylpyrazole is sourced from PubChem (CID 52635080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).