3-(4-chloro-2-fluorophenyl)-1,4-dimethyl-5-methylsulfanylpyrazole

C12H12ClFN2S — CID 18690743

IUPAC3-(4-chloro-2-fluorophenyl)-1,4-dimethyl-5-methylsulfanylpyrazole
SMILESCSc1c(C)c(-c2ccc(Cl)cc2F)nn1C
InChIInChI=1S/C12H12ClFN2S/c1-7-11(15-16(2)12(7)17-3)9-5-4-8(13)6-10(9)14/h4-6H,1-3H3
InChIKeyGGRWFUGMOYKMJK-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.91
Rot. Bonds2

About 3-(4-chloro-2-fluorophenyl)-1,4-dimethyl-5-methylsulfanylpyrazole

3-(4-chloro-2-fluorophenyl)-1,4-dimethyl-5-methylsulfanylpyrazole (PubChem CID 18690743) has the molecular formula C12H12ClFN2S and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-1,4-dimethyl-5-methylsulfanylpyrazole.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-1,4-dimethyl-5-methylsulfanylpyrazole
PubChem CID18690743
Molecular FormulaC12H12ClFN2S
Molecular Weight270.76 g/mol
Exact Mass270.04
IUPAC Name3-(4-chloro-2-fluorophenyl)-1,4-dimethyl-5-methylsulfanylpyrazole
SMILESCSc1c(C)c(-c2ccc(Cl)cc2F)nn1C
InChIInChI=1S/C12H12ClFN2S/c1-7-11(15-16(2)12(7)17-3)9-5-4-8(13)6-10(9)14/h4-6H,1-3H3
InChIKeyGGRWFUGMOYKMJK-UHFFFAOYSA-N
XLogP3.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.91
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-fluorophenyl)-1,4-dimethyl-5-methylsulfanylpyrazole?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-1,4-dimethyl-5-methylsulfanylpyrazole (CID 18690743) is 3-(4-chloro-2-fluorophenyl)-1,4-dimethyl-5-methylsulfanylpyrazole.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-1,4-dimethyl-5-methylsulfanylpyrazole?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-1,4-dimethyl-5-methylsulfanylpyrazole is CSc1c(C)c(-c2ccc(Cl)cc2F)nn1C.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-1,4-dimethyl-5-methylsulfanylpyrazole?
The InChIKey is GGRWFUGMOYKMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2S/c1-7-11(15-16(2)12(7)17-3)9-5-4-8(13)6-10(9)14/h4-6H,1-3H3.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-1,4-dimethyl-5-methylsulfanylpyrazole?
3-(4-chloro-2-fluorophenyl)-1,4-dimethyl-5-methylsulfanylpyrazole has a molecular weight of 270.76 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-1,4-dimethyl-5-methylsulfanylpyrazole is sourced from PubChem (CID 18690743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).