4-(3,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole

C17H11Cl2F3N2O2S — CID 19355283

IUPAC4-(3,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H11Cl2F3N2O2S/c1-27(25,26)11-5-2-9(3-6-11)15-14(16(24-23-15)17(20,21)22)10-4-7-12(18)13(19)8-10/h2-8H,1H3,(H,23,24)
InChIKeyBOXZZDSBACGIKK-UHFFFAOYSA-N
MW435.25 g/mol
LogP5.47
Rot. Bonds3

About 4-(3,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole

4-(3,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 19355283) has the molecular formula C17H11Cl2F3N2O2S and a molecular weight of 435.25 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID19355283
Molecular FormulaC17H11Cl2F3N2O2S
Molecular Weight435.25 g/mol
Exact Mass433.99
IUPAC Name4-(3,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H11Cl2F3N2O2S/c1-27(25,26)11-5-2-9(3-6-11)15-14(16(24-23-15)17(20,21)22)10-4-7-12(18)13(19)8-10/h2-8H,1H3,(H,23,24)
InChIKeyBOXZZDSBACGIKK-UHFFFAOYSA-N
XLogP5.47
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.25
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-(3,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole (CID 19355283) is 4-(3,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-(3,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole is CS(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is BOXZZDSBACGIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N2O2S/c1-27(25,26)11-5-2-9(3-6-11)15-14(16(24-23-15)17(20,21)22)10-4-7-12(18)13(19)8-10/h2-8H,1H3,(H,23,24).
What are the key properties of 4-(3,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
4-(3,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 435.25 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 19355283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).