N-ethyl-1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine

C15H21N3S — CID 79229111

IUPACN-ethyl-1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine
SMILESCCNC(C)c1cnn(CCSc2ccccc2)c1
InChIInChI=1S/C15H21N3S/c1-3-16-13(2)14-11-17-18(12-14)9-10-19-15-7-5-4-6-8-15/h4-8,11-13,16H,3,9-10H2,1-2H3
InChIKeyMLZLYBCCCDTVFL-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.35
Rot. Bonds7

About N-ethyl-1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine

N-ethyl-1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine (PubChem CID 79229111) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is N-ethyl-1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine
PubChem CID79229111
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC NameN-ethyl-1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine
SMILESCCNC(C)c1cnn(CCSc2ccccc2)c1
InChIInChI=1S/C15H21N3S/c1-3-16-13(2)14-11-17-18(12-14)9-10-19-15-7-5-4-6-8-15/h4-8,11-13,16H,3,9-10H2,1-2H3
InChIKeyMLZLYBCCCDTVFL-UHFFFAOYSA-N
XLogP3.35
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine?
The IUPAC name of N-ethyl-1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine (CID 79229111) is N-ethyl-1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine.
What is the SMILES notation for N-ethyl-1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine?
The canonical SMILES for N-ethyl-1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine is CCNC(C)c1cnn(CCSc2ccccc2)c1.
What is the InChIKey of N-ethyl-1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine?
The InChIKey is MLZLYBCCCDTVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-3-16-13(2)14-11-17-18(12-14)9-10-19-15-7-5-4-6-8-15/h4-8,11-13,16H,3,9-10H2,1-2H3.
What are the key properties of N-ethyl-1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine?
N-ethyl-1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine has a molecular weight of 275.42 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine is sourced from PubChem (CID 79229111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).