1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol

C12H12ClFN2OS — CID 114644228

IUPAC1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol
SMILESCn1ncc(Cl)c1C(O)CSc1cccc(F)c1
InChIInChI=1S/C12H12ClFN2OS/c1-16-12(10(13)6-15-16)11(17)7-18-9-4-2-3-8(14)5-9/h2-6,11,17H,7H2,1H3
InChIKeyPMPUCEKZVWIUSZ-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.04
Rot. Bonds4

About 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol

1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol (PubChem CID 114644228) has the molecular formula C12H12ClFN2OS and a molecular weight of 286.76 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol
PubChem CID114644228
Molecular FormulaC12H12ClFN2OS
Molecular Weight286.76 g/mol
Exact Mass286.03
IUPAC Name1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol
SMILESCn1ncc(Cl)c1C(O)CSc1cccc(F)c1
InChIInChI=1S/C12H12ClFN2OS/c1-16-12(10(13)6-15-16)11(17)7-18-9-4-2-3-8(14)5-9/h2-6,11,17H,7H2,1H3
InChIKeyPMPUCEKZVWIUSZ-UHFFFAOYSA-N
XLogP3.04
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 66051714
1-(2-Ethylpyrazol-3-yl)-2-(2-fluorophenyl)sulfanylethanol
CID 66051899
2-(2-Fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol
CID 66052682
2-(2-Fluorophenyl)sulfanyl-1-(2-propylpyrazol-3-yl)ethanol
CID 66053062
1-(4-Chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 66053066
1-(2-Ethylpyrazol-3-yl)-2-(4-fluorophenyl)sulfanylethanol
CID 66070344
2-(4-Fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol
CID 66070352
2-(4-Fluorophenyl)sulfanyl-1-(2-propylpyrazol-3-yl)ethanol
CID 66070556
1-(4-Chloro-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
CID 66070825
1-(4-Chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 66071582
2-(3-Fluorophenyl)sulfanyl-1-(2-propylpyrazol-3-yl)ethanol
CID 66072062
2-(3-Fluorophenyl)sulfanyl-1-(2-methylpyrazol-3-yl)ethanol
CID 66072273

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol?
The IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol (CID 114644228) is 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol.
What is the SMILES notation for 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol?
The canonical SMILES for 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol is Cn1ncc(Cl)c1C(O)CSc1cccc(F)c1.
What is the InChIKey of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol?
The InChIKey is PMPUCEKZVWIUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2OS/c1-16-12(10(13)6-15-16)11(17)7-18-9-4-2-3-8(14)5-9/h2-6,11,17H,7H2,1H3.
What are the key properties of 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol?
1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol has a molecular weight of 286.76 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol is sourced from PubChem (CID 114644228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).