3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol

C15H15FN2OS — CID 62404831

IUPAC3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol
SMILESCc1cc(SCc2ccc(C#CCO)cc2F)n(C)n1
InChIInChI=1S/C15H15FN2OS/c1-11-8-15(18(2)17-11)20-10-13-6-5-12(4-3-7-19)9-14(13)16/h5-6,8-9,19H,7,10H2,1-2H3
InChIKeyWNKXKAQDIZSATL-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.50
Rot. Bonds3

About 3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol

3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol (PubChem CID 62404831) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol
PubChem CID62404831
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol
SMILESCc1cc(SCc2ccc(C#CCO)cc2F)n(C)n1
InChIInChI=1S/C15H15FN2OS/c1-11-8-15(18(2)17-11)20-10-13-6-5-12(4-3-7-19)9-14(13)16/h5-6,8-9,19H,7,10H2,1-2H3
InChIKeyWNKXKAQDIZSATL-UHFFFAOYSA-N
XLogP2.50
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol (CID 62404831) is 3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol is Cc1cc(SCc2ccc(C#CCO)cc2F)n(C)n1.
What is the InChIKey of 3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is WNKXKAQDIZSATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2OS/c1-11-8-15(18(2)17-11)20-10-13-6-5-12(4-3-7-19)9-14(13)16/h5-6,8-9,19H,7,10H2,1-2H3.
What are the key properties of 3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol?
3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 290.36 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 62404831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).