[3-(4-methylsulfanylphenyl)-1H-pyrazol-5-yl]methanamine

C11H13N3S — CID 82472441

IUPAC[3-(4-methylsulfanylphenyl)-1H-pyrazol-5-yl]methanamine
SMILESCSc1ccc(-c2cc(CN)[nH]n2)cc1
InChIInChI=1S/C11H13N3S/c1-15-10-4-2-8(3-5-10)11-6-9(7-12)13-14-11/h2-6H,7,12H2,1H3,(H,13,14)
InChIKeyPKSJGXYLWSDXLF-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.26
Rot. Bonds3

About [3-(4-methylsulfanylphenyl)-1H-pyrazol-5-yl]methanamine

[3-(4-methylsulfanylphenyl)-1H-pyrazol-5-yl]methanamine (PubChem CID 82472441) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is [3-(4-methylsulfanylphenyl)-1H-pyrazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(4-methylsulfanylphenyl)-1H-pyrazol-5-yl]methanamine
PubChem CID82472441
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name[3-(4-methylsulfanylphenyl)-1H-pyrazol-5-yl]methanamine
SMILESCSc1ccc(-c2cc(CN)[nH]n2)cc1
InChIInChI=1S/C11H13N3S/c1-15-10-4-2-8(3-5-10)11-6-9(7-12)13-14-11/h2-6H,7,12H2,1H3,(H,13,14)
InChIKeyPKSJGXYLWSDXLF-UHFFFAOYSA-N
XLogP2.26
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylsulfanylphenyl)-1H-pyrazol-5-yl]methanamine?
The IUPAC name of [3-(4-methylsulfanylphenyl)-1H-pyrazol-5-yl]methanamine (CID 82472441) is [3-(4-methylsulfanylphenyl)-1H-pyrazol-5-yl]methanamine.
What is the SMILES notation for [3-(4-methylsulfanylphenyl)-1H-pyrazol-5-yl]methanamine?
The canonical SMILES for [3-(4-methylsulfanylphenyl)-1H-pyrazol-5-yl]methanamine is CSc1ccc(-c2cc(CN)[nH]n2)cc1.
What is the InChIKey of [3-(4-methylsulfanylphenyl)-1H-pyrazol-5-yl]methanamine?
The InChIKey is PKSJGXYLWSDXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-15-10-4-2-8(3-5-10)11-6-9(7-12)13-14-11/h2-6H,7,12H2,1H3,(H,13,14).
What are the key properties of [3-(4-methylsulfanylphenyl)-1H-pyrazol-5-yl]methanamine?
[3-(4-methylsulfanylphenyl)-1H-pyrazol-5-yl]methanamine has a molecular weight of 219.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylsulfanylphenyl)-1H-pyrazol-5-yl]methanamine is sourced from PubChem (CID 82472441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).