2-(1-methylpyrazol-4-yl)-2-(4-methylsulfanylphenoxy)ethanamine

C13H17N3OS — CID 63649329

IUPAC2-(1-methylpyrazol-4-yl)-2-(4-methylsulfanylphenoxy)ethanamine
SMILESCSc1ccc(OC(CN)c2cnn(C)c2)cc1
InChIInChI=1S/C13H17N3OS/c1-16-9-10(8-15-16)13(7-14)17-11-3-5-12(18-2)6-4-11/h3-6,8-9,13H,7,14H2,1-2H3
InChIKeyCJUNFHHIAVKCAB-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.22
Rot. Bonds5

About 2-(1-methylpyrazol-4-yl)-2-(4-methylsulfanylphenoxy)ethanamine

2-(1-methylpyrazol-4-yl)-2-(4-methylsulfanylphenoxy)ethanamine (PubChem CID 63649329) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-2-(4-methylsulfanylphenoxy)ethanamine.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-2-(4-methylsulfanylphenoxy)ethanamine
PubChem CID63649329
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-(1-methylpyrazol-4-yl)-2-(4-methylsulfanylphenoxy)ethanamine
SMILESCSc1ccc(OC(CN)c2cnn(C)c2)cc1
InChIInChI=1S/C13H17N3OS/c1-16-9-10(8-15-16)13(7-14)17-11-3-5-12(18-2)6-4-11/h3-6,8-9,13H,7,14H2,1-2H3
InChIKeyCJUNFHHIAVKCAB-UHFFFAOYSA-N
XLogP2.22
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-2-(4-methylsulfanylphenoxy)ethanamine?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-2-(4-methylsulfanylphenoxy)ethanamine (CID 63649329) is 2-(1-methylpyrazol-4-yl)-2-(4-methylsulfanylphenoxy)ethanamine.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-2-(4-methylsulfanylphenoxy)ethanamine?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-2-(4-methylsulfanylphenoxy)ethanamine is CSc1ccc(OC(CN)c2cnn(C)c2)cc1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-2-(4-methylsulfanylphenoxy)ethanamine?
The InChIKey is CJUNFHHIAVKCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-16-9-10(8-15-16)13(7-14)17-11-3-5-12(18-2)6-4-11/h3-6,8-9,13H,7,14H2,1-2H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)-2-(4-methylsulfanylphenoxy)ethanamine?
2-(1-methylpyrazol-4-yl)-2-(4-methylsulfanylphenoxy)ethanamine has a molecular weight of 263.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-2-(4-methylsulfanylphenoxy)ethanamine is sourced from PubChem (CID 63649329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).