2-(3-fluorophenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanol

C12H13FN2OS — CID 103130626

IUPAC2-(3-fluorophenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanol
SMILESCn1ccc(C(O)CSc2cccc(F)c2)n1
InChIInChI=1S/C12H13FN2OS/c1-15-6-5-11(14-15)12(16)8-17-10-4-2-3-9(13)7-10/h2-7,12,16H,8H2,1H3
InChIKeyICPMQGKACWAFIE-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.38
Rot. Bonds4

About 2-(3-fluorophenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanol

2-(3-fluorophenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanol (PubChem CID 103130626) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(3-fluorophenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanol.

Molecular Properties

Compound Name2-(3-fluorophenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanol
PubChem CID103130626
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name2-(3-fluorophenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanol
SMILESCn1ccc(C(O)CSc2cccc(F)c2)n1
InChIInChI=1S/C12H13FN2OS/c1-15-6-5-11(14-15)12(16)8-17-10-4-2-3-9(13)7-10/h2-7,12,16H,8H2,1H3
InChIKeyICPMQGKACWAFIE-UHFFFAOYSA-N
XLogP2.38
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-fluorophenyl)-1H-pyrazol-3-yl]methanol
CID 47093611
[1-(2,6-difluorophenyl)-1H-pyrazol-3-yl]methanol
CID 65813873
[1-(4-Fluorophenyl)-1h-pyrazol-3-yl]methanol
CID 44819038
2,2,2-trifluoro-N-[2-[4-(4-fluorophenyl)sulfanyl-3-(hydroxymethyl)-5-methylpyrazol-1-yl]ethyl]ethanimidate
CID 60012221
[1-(3,4-Difluorophenyl)pyrazol-3-yl]methanol
CID 65816342
[4-(4-Fluorophenyl)sulfanyl-5-methyl-1-propylpyrazol-3-yl]methanol
CID 69773953
1-[1-(4-Fluorophenyl)pyrazol-3-yl]ethanol
CID 167039828
(2-Methylpyrazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 63963695
(2-Propylpyrazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 63975894
(2-Ethylpyrazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 63976108
[1-(2,3-Difluorophenyl)pyrazol-3-yl]methanol
CID 65814461
[1-(2,4-difluorophenyl)-1H-pyrazol-3-yl]methanol
CID 65814638

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanol?
The IUPAC name of 2-(3-fluorophenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanol (CID 103130626) is 2-(3-fluorophenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanol.
What is the SMILES notation for 2-(3-fluorophenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanol?
The canonical SMILES for 2-(3-fluorophenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanol is Cn1ccc(C(O)CSc2cccc(F)c2)n1.
What is the InChIKey of 2-(3-fluorophenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanol?
The InChIKey is ICPMQGKACWAFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-15-6-5-11(14-15)12(16)8-17-10-4-2-3-9(13)7-10/h2-7,12,16H,8H2,1H3.
What are the key properties of 2-(3-fluorophenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanol?
2-(3-fluorophenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanol has a molecular weight of 252.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)sulfanyl-1-(1-methylpyrazol-3-yl)ethanol is sourced from PubChem (CID 103130626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).