4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole

C18H14ClF3N2O2S — CID 19355400

IUPAC4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C18H14ClF3N2O2S/c1-24-17(18(20,21)22)15(11-3-7-13(19)8-4-11)16(23-24)12-5-9-14(10-6-12)27(2,25)26/h3-10H,1-2H3
InChIKeyFSLXTUWNTQNGAP-UHFFFAOYSA-N
MW414.84 g/mol
LogP4.83
Rot. Bonds3

About 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole

4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole (PubChem CID 19355400) has the molecular formula C18H14ClF3N2O2S and a molecular weight of 414.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
PubChem CID19355400
Molecular FormulaC18H14ClF3N2O2S
Molecular Weight414.84 g/mol
Exact Mass414.04
IUPAC Name4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C18H14ClF3N2O2S/c1-24-17(18(20,21)22)15(11-3-7-13(19)8-4-11)16(23-24)12-5-9-14(10-6-12)27(2,25)26/h3-10H,1-2H3
InChIKeyFSLXTUWNTQNGAP-UHFFFAOYSA-N
XLogP4.83
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole (CID 19355400) is 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole is Cn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
The InChIKey is FSLXTUWNTQNGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2S/c1-24-17(18(20,21)22)15(11-3-7-13(19)8-4-11)16(23-24)12-5-9-14(10-6-12)27(2,25)26/h3-10H,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole has a molecular weight of 414.84 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19355400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).