4-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5-(2-methyl-1-methylsulfanylpropyl)pyrazole

C16H20ClFN2S — CID 131741306

IUPAC4-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5-(2-methyl-1-methylsulfanylpropyl)pyrazole
SMILESCSC(c1c(-c2c(F)cccc2Cl)c(C)nn1C)C(C)C
InChIInChI=1S/C16H20ClFN2S/c1-9(2)16(21-5)15-13(10(3)19-20(15)4)14-11(17)7-6-8-12(14)18/h6-9,16H,1-5H3
InChIKeyZOBPEYUWQYHAGB-UHFFFAOYSA-N
MW326.87 g/mol
LogP5.25
Rot. Bonds4

About 4-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5-(2-methyl-1-methylsulfanylpropyl)pyrazole

4-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5-(2-methyl-1-methylsulfanylpropyl)pyrazole (PubChem CID 131741306) has the molecular formula C16H20ClFN2S and a molecular weight of 326.87 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5-(2-methyl-1-methylsulfanylpropyl)pyrazole.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5-(2-methyl-1-methylsulfanylpropyl)pyrazole
PubChem CID131741306
Molecular FormulaC16H20ClFN2S
Molecular Weight326.87 g/mol
Exact Mass326.10
IUPAC Name4-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5-(2-methyl-1-methylsulfanylpropyl)pyrazole
SMILESCSC(c1c(-c2c(F)cccc2Cl)c(C)nn1C)C(C)C
InChIInChI=1S/C16H20ClFN2S/c1-9(2)16(21-5)15-13(10(3)19-20(15)4)14-11(17)7-6-8-12(14)18/h6-9,16H,1-5H3
InChIKeyZOBPEYUWQYHAGB-UHFFFAOYSA-N
XLogP5.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.87
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5-(2-methyl-1-methylsulfanylpropyl)pyrazole?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5-(2-methyl-1-methylsulfanylpropyl)pyrazole (CID 131741306) is 4-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5-(2-methyl-1-methylsulfanylpropyl)pyrazole.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5-(2-methyl-1-methylsulfanylpropyl)pyrazole?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5-(2-methyl-1-methylsulfanylpropyl)pyrazole is CSC(c1c(-c2c(F)cccc2Cl)c(C)nn1C)C(C)C.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5-(2-methyl-1-methylsulfanylpropyl)pyrazole?
The InChIKey is ZOBPEYUWQYHAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2S/c1-9(2)16(21-5)15-13(10(3)19-20(15)4)14-11(17)7-6-8-12(14)18/h6-9,16H,1-5H3.
What are the key properties of 4-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5-(2-methyl-1-methylsulfanylpropyl)pyrazole?
4-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5-(2-methyl-1-methylsulfanylpropyl)pyrazole has a molecular weight of 326.87 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5-(2-methyl-1-methylsulfanylpropyl)pyrazole is sourced from PubChem (CID 131741306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).