4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole

C19H15Cl2F3N2S — CID 10224669

IUPAC4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1nn(CC(F)(F)F)c(Sc2cc(Cl)cc(Cl)c2)c1Cc1ccccc1
InChIInChI=1S/C19H15Cl2F3N2S/c1-12-17(7-13-5-3-2-4-6-13)18(26(25-12)11-19(22,23)24)27-16-9-14(20)8-15(21)10-16/h2-6,8-10H,7,11H2,1H3
InChIKeyMUWAVSUCAADCFE-UHFFFAOYSA-N
MW431.31 g/mol
LogP6.80
Rot. Bonds5

About 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole

4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 10224669) has the molecular formula C19H15Cl2F3N2S and a molecular weight of 431.31 g/mol. Its IUPAC name is 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID10224669
Molecular FormulaC19H15Cl2F3N2S
Molecular Weight431.31 g/mol
Exact Mass430.03
IUPAC Name4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1nn(CC(F)(F)F)c(Sc2cc(Cl)cc(Cl)c2)c1Cc1ccccc1
InChIInChI=1S/C19H15Cl2F3N2S/c1-12-17(7-13-5-3-2-4-6-13)18(26(25-12)11-19(22,23)24)27-16-9-14(20)8-15(21)10-16/h2-6,8-10H,7,11H2,1H3
InChIKeyMUWAVSUCAADCFE-UHFFFAOYSA-N
XLogP6.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.31
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole (CID 10224669) is 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole is Cc1nn(CC(F)(F)F)c(Sc2cc(Cl)cc(Cl)c2)c1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is MUWAVSUCAADCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3N2S/c1-12-17(7-13-5-3-2-4-6-13)18(26(25-12)11-19(22,23)24)27-16-9-14(20)8-15(21)10-16/h2-6,8-10H,7,11H2,1H3.
What are the key properties of 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole?
4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 431.31 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 10224669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).