(2R)-3-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfanyl]propane-1,2-diol

C13H15FN2O2S — CID 97221108

IUPAC(2R)-3-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfanyl]propane-1,2-diol
SMILESOC[C@@H](O)CSCc1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H15FN2O2S/c14-10-1-3-12(4-2-10)16-6-5-11(15-16)8-19-9-13(18)7-17/h1-6,13,17-18H,7-9H2/t13-/m1/s1
InChIKeyRFIYHOMJRKNWGI-CYBMUJFWSA-N
MW282.34 g/mol
LogP1.60
Rot. Bonds6

About (2R)-3-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfanyl]propane-1,2-diol

(2R)-3-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfanyl]propane-1,2-diol (PubChem CID 97221108) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is (2R)-3-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfanyl]propane-1,2-diol
PubChem CID97221108
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name(2R)-3-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfanyl]propane-1,2-diol
SMILESOC[C@@H](O)CSCc1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H15FN2O2S/c14-10-1-3-12(4-2-10)16-6-5-11(15-16)8-19-9-13(18)7-17/h1-6,13,17-18H,7-9H2/t13-/m1/s1
InChIKeyRFIYHOMJRKNWGI-CYBMUJFWSA-N
XLogP1.60
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfanyl]propane-1,2-diol?
The IUPAC name of (2R)-3-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfanyl]propane-1,2-diol (CID 97221108) is (2R)-3-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfanyl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfanyl]propane-1,2-diol is OC[C@@H](O)CSCc1ccn(-c2ccc(F)cc2)n1.
What is the InChIKey of (2R)-3-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfanyl]propane-1,2-diol?
The InChIKey is RFIYHOMJRKNWGI-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c14-10-1-3-12(4-2-10)16-6-5-11(15-16)8-19-9-13(18)7-17/h1-6,13,17-18H,7-9H2/t13-/m1/s1.
What are the key properties of (2R)-3-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfanyl]propane-1,2-diol?
(2R)-3-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfanyl]propane-1,2-diol has a molecular weight of 282.34 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 97221108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).