1-(5-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine

C15H16FN3S — CID 103029890

IUPAC1-(5-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine
SMILESCn1cc(CCC(N)c2cc3cc(F)ccc3s2)cn1
InChIInChI=1S/C15H16FN3S/c1-19-9-10(8-18-19)2-4-13(17)15-7-11-6-12(16)3-5-14(11)20-15/h3,5-9,13H,2,4,17H2,1H3
InChIKeyUBFFLOVWHOBXTD-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.41
Rot. Bonds4

About 1-(5-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine

1-(5-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine (PubChem CID 103029890) has the molecular formula C15H16FN3S and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(5-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine.

Molecular Properties

Compound Name1-(5-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine
PubChem CID103029890
Molecular FormulaC15H16FN3S
Molecular Weight289.38 g/mol
Exact Mass289.10
IUPAC Name1-(5-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine
SMILESCn1cc(CCC(N)c2cc3cc(F)ccc3s2)cn1
InChIInChI=1S/C15H16FN3S/c1-19-9-10(8-18-19)2-4-13(17)15-7-11-6-12(16)3-5-14(11)20-15/h3,5-9,13H,2,4,17H2,1H3
InChIKeyUBFFLOVWHOBXTD-UHFFFAOYSA-N
XLogP3.41
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine?
The IUPAC name of 1-(5-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine (CID 103029890) is 1-(5-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine.
What is the SMILES notation for 1-(5-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine?
The canonical SMILES for 1-(5-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine is Cn1cc(CCC(N)c2cc3cc(F)ccc3s2)cn1.
What is the InChIKey of 1-(5-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine?
The InChIKey is UBFFLOVWHOBXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3S/c1-19-9-10(8-18-19)2-4-13(17)15-7-11-6-12(16)3-5-14(11)20-15/h3,5-9,13H,2,4,17H2,1H3.
What are the key properties of 1-(5-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine?
1-(5-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine has a molecular weight of 289.38 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine is sourced from PubChem (CID 103029890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).