1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine

C16H23N3S — CID 64777752

IUPAC1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine
SMILESCCC(C)n1ccc(CSc2cccc(C(C)N)c2)n1
InChIInChI=1S/C16H23N3S/c1-4-12(2)19-9-8-15(18-19)11-20-16-7-5-6-14(10-16)13(3)17/h5-10,12-13H,4,11,17H2,1-3H3
InChIKeyBJQPFMKMYXWTKA-UHFFFAOYSA-N
MW289.45 g/mol
LogP4.17
Rot. Bonds6

About 1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine

1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine (PubChem CID 64777752) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine
PubChem CID64777752
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine
SMILESCCC(C)n1ccc(CSc2cccc(C(C)N)c2)n1
InChIInChI=1S/C16H23N3S/c1-4-12(2)19-9-8-15(18-19)11-20-16-7-5-6-14(10-16)13(3)17/h5-10,12-13H,4,11,17H2,1-3H3
InChIKeyBJQPFMKMYXWTKA-UHFFFAOYSA-N
XLogP4.17
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine
CID 66072725
3-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]aniline
CID 79133399
1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]-N-methylethanamine
CID 64777561
1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone
CID 64776983
3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]pyrazin-2-amine
CID 106678525
4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]pyridin-3-amine
CID 64784161
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-methoxyphenyl)ethanamine
CID 64785495
1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanamine
CID 114934306
1-(1-butan-2-ylpyrazol-3-yl)-3-methylsulfanylpropan-2-ol
CID 64785469
1-(1-butan-2-ylpyrazol-3-yl)-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135172
1-[3-(2-phenylethylsulfanyl)phenyl]ethanamine
CID 64662525
2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 64777268

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine (CID 64777752) is 1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine is CCC(C)n1ccc(CSc2cccc(C(C)N)c2)n1.
What is the InChIKey of 1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine?
The InChIKey is BJQPFMKMYXWTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-4-12(2)19-9-8-15(18-19)11-20-16-7-5-6-14(10-16)13(3)17/h5-10,12-13H,4,11,17H2,1-3H3.
What are the key properties of 1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine?
1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine has a molecular weight of 289.45 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine is sourced from PubChem (CID 64777752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).