4-(2-aminoethyl)-5-(2-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one

C12H15N3OS — CID 17389920

IUPAC4-(2-aminoethyl)-5-(2-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one
SMILESCSc1ccccc1-c1[nH][nH]c(=O)c1CCN
InChIInChI=1S/C12H15N3OS/c1-17-10-5-3-2-4-8(10)11-9(6-7-13)12(16)15-14-11/h2-5H,6-7,13H2,1H3,(H2,14,15,16)
InChIKeyRZRWAGUDAGNTJF-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.59
Rot. Bonds4

About 4-(2-aminoethyl)-5-(2-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one

4-(2-aminoethyl)-5-(2-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 17389920) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-(2-aminoethyl)-5-(2-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-5-(2-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one
PubChem CID17389920
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name4-(2-aminoethyl)-5-(2-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one
SMILESCSc1ccccc1-c1[nH][nH]c(=O)c1CCN
InChIInChI=1S/C12H15N3OS/c1-17-10-5-3-2-4-8(10)11-9(6-7-13)12(16)15-14-11/h2-5H,6-7,13H2,1H3,(H2,14,15,16)
InChIKeyRZRWAGUDAGNTJF-UHFFFAOYSA-N
XLogP1.59
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-5-(2-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(2-aminoethyl)-5-(2-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one (CID 17389920) is 4-(2-aminoethyl)-5-(2-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-5-(2-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(2-aminoethyl)-5-(2-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one is CSc1ccccc1-c1[nH][nH]c(=O)c1CCN.
What is the InChIKey of 4-(2-aminoethyl)-5-(2-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is RZRWAGUDAGNTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-17-10-5-3-2-4-8(10)11-9(6-7-13)12(16)15-14-11/h2-5H,6-7,13H2,1H3,(H2,14,15,16).
What are the key properties of 4-(2-aminoethyl)-5-(2-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
4-(2-aminoethyl)-5-(2-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 249.34 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-5-(2-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 17389920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).