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

C14H16ClFN2OS — CID 114644233

IUPAC1-(4-chloro-1-propylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol
SMILESCCCn1ncc(Cl)c1C(O)CSc1cccc(F)c1
InChIInChI=1S/C14H16ClFN2OS/c1-2-6-18-14(12(15)8-17-18)13(19)9-20-11-5-3-4-10(16)7-11/h3-5,7-8,13,19H,2,6,9H2,1H3
InChIKeyBEMZSLMGCCTCHE-UHFFFAOYSA-N
MW314.81 g/mol
LogP3.91
Rot. Bonds6

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

1-(4-chloro-1-propylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol (PubChem CID 114644233) has the molecular formula C14H16ClFN2OS and a molecular weight of 314.81 g/mol. Its IUPAC name is 1-(4-chloro-1-propylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol.

Molecular Properties

Compound Name1-(4-chloro-1-propylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol
PubChem CID114644233
Molecular FormulaC14H16ClFN2OS
Molecular Weight314.81 g/mol
Exact Mass314.07
IUPAC Name1-(4-chloro-1-propylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol
SMILESCCCn1ncc(Cl)c1C(O)CSc1cccc(F)c1
InChIInChI=1S/C14H16ClFN2OS/c1-2-6-18-14(12(15)8-17-18)13(19)9-20-11-5-3-4-10(16)7-11/h3-5,7-8,13,19H,2,6,9H2,1H3
InChIKeyBEMZSLMGCCTCHE-UHFFFAOYSA-N
XLogP3.91
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-Fluorophenyl)sulfanyl-5-methyl-1-propylpyrazol-3-yl]methanol
CID 69773953
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol?
The IUPAC name of 1-(4-chloro-1-propylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol (CID 114644233) is 1-(4-chloro-1-propylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol.
What is the SMILES notation for 1-(4-chloro-1-propylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol?
The canonical SMILES for 1-(4-chloro-1-propylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol is CCCn1ncc(Cl)c1C(O)CSc1cccc(F)c1.
What is the InChIKey of 1-(4-chloro-1-propylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol?
The InChIKey is BEMZSLMGCCTCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2OS/c1-2-6-18-14(12(15)8-17-18)13(19)9-20-11-5-3-4-10(16)7-11/h3-5,7-8,13,19H,2,6,9H2,1H3.
What are the key properties of 1-(4-chloro-1-propylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol?
1-(4-chloro-1-propylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol has a molecular weight of 314.81 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propylpyrazol-5-yl)-2-(3-fluorophenyl)sulfanylethanol is sourced from PubChem (CID 114644233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).