1-(1-butan-2-ylpyrazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol

C16H21FN2OS — CID 66053449

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
SMILESCCC(C)n1ccc(CC(O)CSc2ccccc2F)n1
InChIInChI=1S/C16H21FN2OS/c1-3-12(2)19-9-8-13(18-19)10-14(20)11-21-16-7-5-4-6-15(16)17/h4-9,12,14,20H,3,10-11H2,1-2H3
InChIKeyYGDZUJIMLGUZHH-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.69
Rot. Bonds7

About 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol

1-(1-butan-2-ylpyrazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol (PubChem CID 66053449) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
PubChem CID66053449
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
SMILESCCC(C)n1ccc(CC(O)CSc2ccccc2F)n1
InChIInChI=1S/C16H21FN2OS/c1-3-12(2)19-9-8-13(18-19)10-14(20)11-21-16-7-5-4-6-15(16)17/h4-9,12,14,20H,3,10-11H2,1-2H3
InChIKeyYGDZUJIMLGUZHH-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol (CID 66053449) is 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol is CCC(C)n1ccc(CC(O)CSc2ccccc2F)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol?
The InChIKey is YGDZUJIMLGUZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c1-3-12(2)19-9-8-13(18-19)10-14(20)11-21-16-7-5-4-6-15(16)17/h4-9,12,14,20H,3,10-11H2,1-2H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol?
1-(1-butan-2-ylpyrazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol has a molecular weight of 308.42 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 66053449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).