[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine

C15H16FN3S — CID 62448704

IUPAC[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
SMILESCc1cc(C)n(Cc2c(CN)sc3cccc(F)c23)n1
InChIInChI=1S/C15H16FN3S/c1-9-6-10(2)19(18-9)8-11-14(7-17)20-13-5-3-4-12(16)15(11)13/h3-6H,7-8,17H2,1-2H3
InChIKeyIGNVBFTZHPXYDT-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.36
Rot. Bonds3

About [3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine

[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine (PubChem CID 62448704) has the molecular formula C15H16FN3S and a molecular weight of 289.38 g/mol. Its IUPAC name is [3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
PubChem CID62448704
Molecular FormulaC15H16FN3S
Molecular Weight289.38 g/mol
Exact Mass289.10
IUPAC Name[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
SMILESCc1cc(C)n(Cc2c(CN)sc3cccc(F)c23)n1
InChIInChI=1S/C15H16FN3S/c1-9-6-10(2)19(18-9)8-11-14(7-17)20-13-5-3-4-12(16)15(11)13/h3-6H,7-8,17H2,1-2H3
InChIKeyIGNVBFTZHPXYDT-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine (CID 62448704) is [3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine is Cc1cc(C)n(Cc2c(CN)sc3cccc(F)c23)n1.
What is the InChIKey of [3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The InChIKey is IGNVBFTZHPXYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3S/c1-9-6-10(2)19(18-9)8-11-14(7-17)20-13-5-3-4-12(16)15(11)13/h3-6H,7-8,17H2,1-2H3.
What are the key properties of [3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine has a molecular weight of 289.38 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 62448704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).