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

C14H16ClFN2OS — CID 114644220

IUPAC1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol
SMILESCCCn1ncc(Cl)c1C(O)CSc1ccccc1F
InChIInChI=1S/C14H16ClFN2OS/c1-2-7-18-14(10(15)8-17-18)12(19)9-20-13-6-4-3-5-11(13)16/h3-6,8,12,19H,2,7,9H2,1H3
InChIKeyHSSMQJVKGIKRJQ-UHFFFAOYSA-N
MW314.81 g/mol
LogP3.91
Rot. Bonds6

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

1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol (PubChem CID 114644220) 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-(2-fluorophenyl)sulfanylethanol.

Molecular Properties

Compound Name1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol
PubChem CID114644220
Molecular FormulaC14H16ClFN2OS
Molecular Weight314.81 g/mol
Exact Mass314.07
IUPAC Name1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol
SMILESCCCn1ncc(Cl)c1C(O)CSc1ccccc1F
InChIInChI=1S/C14H16ClFN2OS/c1-2-7-18-14(10(15)8-17-18)12(19)9-20-13-6-4-3-5-11(13)16/h3-6,8,12,19H,2,7,9H2,1H3
InChIKeyHSSMQJVKGIKRJQ-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol?
The IUPAC name of 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol (CID 114644220) is 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol.
What is the SMILES notation for 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol?
The canonical SMILES for 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol is CCCn1ncc(Cl)c1C(O)CSc1ccccc1F.
What is the InChIKey of 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol?
The InChIKey is HSSMQJVKGIKRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2OS/c1-2-7-18-14(10(15)8-17-18)12(19)9-20-13-6-4-3-5-11(13)16/h3-6,8,12,19H,2,7,9H2,1H3.
What are the key properties of 1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethanol?
1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-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-(2-fluorophenyl)sulfanylethanol is sourced from PubChem (CID 114644220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).