3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylsulfanyl-1-propan-2-ylpyrazole

C14H16ClFN2S — CID 15672349

IUPAC3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylsulfanyl-1-propan-2-ylpyrazole
SMILESCSc1cc(-c2cc(C)c(Cl)cc2F)nn1C(C)C
InChIInChI=1S/C14H16ClFN2S/c1-8(2)18-14(19-4)7-13(17-18)10-5-9(3)11(15)6-12(10)16/h5-8H,1-4H3
InChIKeyZVFMIBARVXSLSA-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.95
Rot. Bonds3

About 3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylsulfanyl-1-propan-2-ylpyrazole

3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylsulfanyl-1-propan-2-ylpyrazole (PubChem CID 15672349) has the molecular formula C14H16ClFN2S and a molecular weight of 298.81 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylsulfanyl-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylsulfanyl-1-propan-2-ylpyrazole
PubChem CID15672349
Molecular FormulaC14H16ClFN2S
Molecular Weight298.81 g/mol
Exact Mass298.07
IUPAC Name3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylsulfanyl-1-propan-2-ylpyrazole
SMILESCSc1cc(-c2cc(C)c(Cl)cc2F)nn1C(C)C
InChIInChI=1S/C14H16ClFN2S/c1-8(2)18-14(19-4)7-13(17-18)10-5-9(3)11(15)6-12(10)16/h5-8H,1-4H3
InChIKeyZVFMIBARVXSLSA-UHFFFAOYSA-N
XLogP4.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylsulfanyl-1-propan-2-ylpyrazole?
The IUPAC name of 3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylsulfanyl-1-propan-2-ylpyrazole (CID 15672349) is 3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylsulfanyl-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylsulfanyl-1-propan-2-ylpyrazole?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylsulfanyl-1-propan-2-ylpyrazole is CSc1cc(-c2cc(C)c(Cl)cc2F)nn1C(C)C.
What is the InChIKey of 3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylsulfanyl-1-propan-2-ylpyrazole?
The InChIKey is ZVFMIBARVXSLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2S/c1-8(2)18-14(19-4)7-13(17-18)10-5-9(3)11(15)6-12(10)16/h5-8H,1-4H3.
What are the key properties of 3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylsulfanyl-1-propan-2-ylpyrazole?
3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylsulfanyl-1-propan-2-ylpyrazole has a molecular weight of 298.81 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylsulfanyl-1-propan-2-ylpyrazole is sourced from PubChem (CID 15672349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).