2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propoxyaniline

C14H18FN3OS — CID 63595988

IUPAC2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propoxyaniline
SMILESCCCOc1cc(Sc2cc(C)nn2C)c(N)cc1F
InChIInChI=1S/C14H18FN3OS/c1-4-5-19-12-8-13(11(16)7-10(12)15)20-14-6-9(2)17-18(14)3/h6-8H,4-5,16H2,1-3H3
InChIKeyOAVAQLJWRGNUPE-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.39
Rot. Bonds5

About 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propoxyaniline

2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propoxyaniline (PubChem CID 63595988) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propoxyaniline.

Molecular Properties

Compound Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propoxyaniline
PubChem CID63595988
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propoxyaniline
SMILESCCCOc1cc(Sc2cc(C)nn2C)c(N)cc1F
InChIInChI=1S/C14H18FN3OS/c1-4-5-19-12-8-13(11(16)7-10(12)15)20-14-6-9(2)17-18(14)3/h6-8H,4-5,16H2,1-3H3
InChIKeyOAVAQLJWRGNUPE-UHFFFAOYSA-N
XLogP3.39
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propoxyaniline?
The IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propoxyaniline (CID 63595988) is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propoxyaniline.
What is the SMILES notation for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propoxyaniline?
The canonical SMILES for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propoxyaniline is CCCOc1cc(Sc2cc(C)nn2C)c(N)cc1F.
What is the InChIKey of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propoxyaniline?
The InChIKey is OAVAQLJWRGNUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-4-5-19-12-8-13(11(16)7-10(12)15)20-14-6-9(2)17-18(14)3/h6-8H,4-5,16H2,1-3H3.
What are the key properties of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propoxyaniline?
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propoxyaniline has a molecular weight of 295.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propoxyaniline is sourced from PubChem (CID 63595988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).