1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]ethanamine

C13H16FN3S — CID 55070493

IUPAC1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]ethanamine
SMILESCc1cc(Sc2ccc(F)cc2C(C)N)n(C)n1
InChIInChI=1S/C13H16FN3S/c1-8-6-13(17(3)16-8)18-12-5-4-10(14)7-11(12)9(2)15/h4-7,9H,15H2,1-3H3
InChIKeyKBQQFAXXOLAGIT-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.04
Rot. Bonds3

About 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]ethanamine

1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]ethanamine (PubChem CID 55070493) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]ethanamine.

Molecular Properties

Compound Name1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]ethanamine
PubChem CID55070493
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC Name1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]ethanamine
SMILESCc1cc(Sc2ccc(F)cc2C(C)N)n(C)n1
InChIInChI=1S/C13H16FN3S/c1-8-6-13(17(3)16-8)18-12-5-4-10(14)7-11(12)9(2)15/h4-7,9H,15H2,1-3H3
InChIKeyKBQQFAXXOLAGIT-UHFFFAOYSA-N
XLogP3.04
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]ethanamine?
The IUPAC name of 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]ethanamine (CID 55070493) is 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]ethanamine.
What is the SMILES notation for 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]ethanamine?
The canonical SMILES for 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]ethanamine is Cc1cc(Sc2ccc(F)cc2C(C)N)n(C)n1.
What is the InChIKey of 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]ethanamine?
The InChIKey is KBQQFAXXOLAGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-8-6-13(17(3)16-8)18-12-5-4-10(14)7-11(12)9(2)15/h4-7,9H,15H2,1-3H3.
What are the key properties of 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]ethanamine?
1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]ethanamine has a molecular weight of 265.36 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]ethanamine is sourced from PubChem (CID 55070493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).