2-(1-cyclopentylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethanamine

C17H23N3S — CID 104994002

IUPAC2-(1-cyclopentylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethanamine
SMILESCSc1ccc(C(N)Cc2ccn(C3CCCC3)n2)cc1
InChIInChI=1S/C17H23N3S/c1-21-16-8-6-13(7-9-16)17(18)12-14-10-11-20(19-14)15-4-2-3-5-15/h6-11,15,17H,2-5,12,18H2,1H3
InChIKeyYQASZAOFJITSND-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.96
Rot. Bonds5

About 2-(1-cyclopentylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethanamine

2-(1-cyclopentylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethanamine (PubChem CID 104994002) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-(1-cyclopentylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethanamine.

Molecular Properties

Compound Name2-(1-cyclopentylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethanamine
PubChem CID104994002
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name2-(1-cyclopentylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethanamine
SMILESCSc1ccc(C(N)Cc2ccn(C3CCCC3)n2)cc1
InChIInChI=1S/C17H23N3S/c1-21-16-8-6-13(7-9-16)17(18)12-14-10-11-20(19-14)15-4-2-3-5-15/h6-11,15,17H,2-5,12,18H2,1H3
InChIKeyYQASZAOFJITSND-UHFFFAOYSA-N
XLogP3.96
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopentylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethanamine?
The IUPAC name of 2-(1-cyclopentylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethanamine (CID 104994002) is 2-(1-cyclopentylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethanamine.
What is the SMILES notation for 2-(1-cyclopentylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethanamine?
The canonical SMILES for 2-(1-cyclopentylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethanamine is CSc1ccc(C(N)Cc2ccn(C3CCCC3)n2)cc1.
What is the InChIKey of 2-(1-cyclopentylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethanamine?
The InChIKey is YQASZAOFJITSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-21-16-8-6-13(7-9-16)17(18)12-14-10-11-20(19-14)15-4-2-3-5-15/h6-11,15,17H,2-5,12,18H2,1H3.
What are the key properties of 2-(1-cyclopentylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethanamine?
2-(1-cyclopentylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethanamine has a molecular weight of 301.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopentylpyrazol-3-yl)-1-(4-methylsulfanylphenyl)ethanamine is sourced from PubChem (CID 104994002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).