2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorophenol

C12H12ClFN2OS — CID 18690740

IUPAC2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorophenol
SMILESCSc1c(C)c(-c2cc(O)c(Cl)cc2F)nn1C
InChIInChI=1S/C12H12ClFN2OS/c1-6-11(15-16(2)12(6)18-3)7-4-10(17)8(13)5-9(7)14/h4-5,17H,1-3H3
InChIKeyCTIHLFORXDLEHT-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.62
Rot. Bonds2

About 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorophenol

2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorophenol (PubChem CID 18690740) has the molecular formula C12H12ClFN2OS and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorophenol.

Molecular Properties

Compound Name2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorophenol
PubChem CID18690740
Molecular FormulaC12H12ClFN2OS
Molecular Weight286.76 g/mol
Exact Mass286.03
IUPAC Name2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorophenol
SMILESCSc1c(C)c(-c2cc(O)c(Cl)cc2F)nn1C
InChIInChI=1S/C12H12ClFN2OS/c1-6-11(15-16(2)12(6)18-3)7-4-10(17)8(13)5-9(7)14/h4-5,17H,1-3H3
InChIKeyCTIHLFORXDLEHT-UHFFFAOYSA-N
XLogP3.62
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorophenol?
The IUPAC name of 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorophenol (CID 18690740) is 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorophenol.
What is the SMILES notation for 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorophenol?
The canonical SMILES for 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorophenol is CSc1c(C)c(-c2cc(O)c(Cl)cc2F)nn1C.
What is the InChIKey of 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorophenol?
The InChIKey is CTIHLFORXDLEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2OS/c1-6-11(15-16(2)12(6)18-3)7-4-10(17)8(13)5-9(7)14/h4-5,17H,1-3H3.
What are the key properties of 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorophenol?
2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorophenol has a molecular weight of 286.76 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorophenol is sourced from PubChem (CID 18690740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).