1-(1,3-diethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol

C16H21FN2OS — CID 66052282

IUPAC1-(1,3-diethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
SMILESCCc1cc(CC(O)CSc2ccccc2F)n(CC)n1
InChIInChI=1S/C16H21FN2OS/c1-3-12-9-13(19(4-2)18-12)10-14(20)11-21-16-8-6-5-7-15(16)17/h5-9,14,20H,3-4,10-11H2,1-2H3
InChIKeyPCSYISDEOQSNLQ-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.30
Rot. Bonds7

About 1-(1,3-diethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol

1-(1,3-diethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol (PubChem CID 66052282) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-(1,3-diethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(1,3-diethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
PubChem CID66052282
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC Name1-(1,3-diethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
SMILESCCc1cc(CC(O)CSc2ccccc2F)n(CC)n1
InChIInChI=1S/C16H21FN2OS/c1-3-12-9-13(19(4-2)18-12)10-14(20)11-21-16-8-6-5-7-15(16)17/h5-9,14,20H,3-4,10-11H2,1-2H3
InChIKeyPCSYISDEOQSNLQ-UHFFFAOYSA-N
XLogP3.30
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-diethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(1,3-diethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol (CID 66052282) is 1-(1,3-diethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(1,3-diethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(1,3-diethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol is CCc1cc(CC(O)CSc2ccccc2F)n(CC)n1.
What is the InChIKey of 1-(1,3-diethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol?
The InChIKey is PCSYISDEOQSNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c1-3-12-9-13(19(4-2)18-12)10-14(20)11-21-16-8-6-5-7-15(16)17/h5-9,14,20H,3-4,10-11H2,1-2H3.
What are the key properties of 1-(1,3-diethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol?
1-(1,3-diethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol has a molecular weight of 308.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-diethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 66052282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).