5-(2-methylsulfanyl-1-phenylethyl)-1H-pyrazol-4-amine

C12H15N3S — CID 90037746

IUPAC5-(2-methylsulfanyl-1-phenylethyl)-1H-pyrazol-4-amine
SMILESCSCC(c1ccccc1)c1[nH]ncc1N
InChIInChI=1S/C12H15N3S/c1-16-8-10(9-5-3-2-4-6-9)12-11(13)7-14-15-12/h2-7,10H,8,13H2,1H3,(H,14,15)
InChIKeyQAUIYFXAHUKLPO-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.49
Rot. Bonds4

About 5-(2-methylsulfanyl-1-phenylethyl)-1H-pyrazol-4-amine

5-(2-methylsulfanyl-1-phenylethyl)-1H-pyrazol-4-amine (PubChem CID 90037746) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 5-(2-methylsulfanyl-1-phenylethyl)-1H-pyrazol-4-amine.

Molecular Properties

Compound Name5-(2-methylsulfanyl-1-phenylethyl)-1H-pyrazol-4-amine
PubChem CID90037746
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name5-(2-methylsulfanyl-1-phenylethyl)-1H-pyrazol-4-amine
SMILESCSCC(c1ccccc1)c1[nH]ncc1N
InChIInChI=1S/C12H15N3S/c1-16-8-10(9-5-3-2-4-6-9)12-11(13)7-14-15-12/h2-7,10H,8,13H2,1H3,(H,14,15)
InChIKeyQAUIYFXAHUKLPO-UHFFFAOYSA-N
XLogP2.49
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfanyl-1-phenylethyl)-1H-pyrazol-4-amine?
The IUPAC name of 5-(2-methylsulfanyl-1-phenylethyl)-1H-pyrazol-4-amine (CID 90037746) is 5-(2-methylsulfanyl-1-phenylethyl)-1H-pyrazol-4-amine.
What is the SMILES notation for 5-(2-methylsulfanyl-1-phenylethyl)-1H-pyrazol-4-amine?
The canonical SMILES for 5-(2-methylsulfanyl-1-phenylethyl)-1H-pyrazol-4-amine is CSCC(c1ccccc1)c1[nH]ncc1N.
What is the InChIKey of 5-(2-methylsulfanyl-1-phenylethyl)-1H-pyrazol-4-amine?
The InChIKey is QAUIYFXAHUKLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-16-8-10(9-5-3-2-4-6-9)12-11(13)7-14-15-12/h2-7,10H,8,13H2,1H3,(H,14,15).
What are the key properties of 5-(2-methylsulfanyl-1-phenylethyl)-1H-pyrazol-4-amine?
5-(2-methylsulfanyl-1-phenylethyl)-1H-pyrazol-4-amine has a molecular weight of 233.34 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfanyl-1-phenylethyl)-1H-pyrazol-4-amine is sourced from PubChem (CID 90037746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).