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

C15H16FN3S — CID 62403587

IUPAC3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine
SMILESCc1cc(SCc2ccc(C#CCN)cc2F)n(C)n1
InChIInChI=1S/C15H16FN3S/c1-11-8-15(19(2)18-11)20-10-13-6-5-12(4-3-7-17)9-14(13)16/h5-6,8-9H,7,10,17H2,1-2H3
InChIKeyZDQYEVOPKAOQCI-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.47
Rot. Bonds3

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

3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine (PubChem CID 62403587) has the molecular formula C15H16FN3S and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine
PubChem CID62403587
Molecular FormulaC15H16FN3S
Molecular Weight289.38 g/mol
Exact Mass289.10
IUPAC Name3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine
SMILESCc1cc(SCc2ccc(C#CCN)cc2F)n(C)n1
InChIInChI=1S/C15H16FN3S/c1-11-8-15(19(2)18-11)20-10-13-6-5-12(4-3-7-17)9-14(13)16/h5-6,8-9H,7,10,17H2,1-2H3
InChIKeyZDQYEVOPKAOQCI-UHFFFAOYSA-N
XLogP2.47
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.47
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-amine?
The IUPAC name of 3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine (CID 62403587) is 3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine is Cc1cc(SCc2ccc(C#CCN)cc2F)n(C)n1.
What is the InChIKey of 3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is ZDQYEVOPKAOQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3S/c1-11-8-15(19(2)18-11)20-10-13-6-5-12(4-3-7-17)9-14(13)16/h5-6,8-9H,7,10,17H2,1-2H3.
What are the key properties of 3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine?
3-[4-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-3-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 289.38 g/mol, XLogP of 2.47, 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-amine is sourced from PubChem (CID 62403587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).