1-(3,4-difluorophenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazole

C13H14F2N2S — CID 141134042

IUPAC1-(3,4-difluorophenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazole
SMILESCSC(C)(C)c1ccn(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H14F2N2S/c1-13(2,18-3)12-6-7-17(16-12)9-4-5-10(14)11(15)8-9/h4-8H,1-3H3
InChIKeyKGBKBVAWNAHDQU-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.75
Rot. Bonds3

About 1-(3,4-difluorophenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazole

1-(3,4-difluorophenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazole (PubChem CID 141134042) has the molecular formula C13H14F2N2S and a molecular weight of 268.33 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazole
PubChem CID141134042
Molecular FormulaC13H14F2N2S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name1-(3,4-difluorophenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazole
SMILESCSC(C)(C)c1ccn(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H14F2N2S/c1-13(2,18-3)12-6-7-17(16-12)9-4-5-10(14)11(15)8-9/h4-8H,1-3H3
InChIKeyKGBKBVAWNAHDQU-UHFFFAOYSA-N
XLogP3.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazole?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazole (CID 141134042) is 1-(3,4-difluorophenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazole.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazole?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazole is CSC(C)(C)c1ccn(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazole?
The InChIKey is KGBKBVAWNAHDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2S/c1-13(2,18-3)12-6-7-17(16-12)9-4-5-10(14)11(15)8-9/h4-8H,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazole?
1-(3,4-difluorophenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazole has a molecular weight of 268.33 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(2-methylsulfanylpropan-2-yl)pyrazole is sourced from PubChem (CID 141134042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).