1-[3,5-dimethyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine

C15H21N3S — CID 79228688

IUPAC1-[3,5-dimethyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine
SMILESCc1nn(CCSc2ccccc2)c(C)c1C(C)N
InChIInChI=1S/C15H21N3S/c1-11(16)15-12(2)17-18(13(15)3)9-10-19-14-7-5-4-6-8-14/h4-8,11H,9-10,16H2,1-3H3
InChIKeyKAJIBZAHJNIJIO-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.31
Rot. Bonds5

About 1-[3,5-dimethyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine

1-[3,5-dimethyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine (PubChem CID 79228688) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine
PubChem CID79228688
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name1-[3,5-dimethyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine
SMILESCc1nn(CCSc2ccccc2)c(C)c1C(C)N
InChIInChI=1S/C15H21N3S/c1-11(16)15-12(2)17-18(13(15)3)9-10-19-14-7-5-4-6-8-14/h4-8,11H,9-10,16H2,1-3H3
InChIKeyKAJIBZAHJNIJIO-UHFFFAOYSA-N
XLogP3.31
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3,5-dimethyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]propan-1-ol
CID 79227689
1-[1-(2-phenylsulfanylethyl)-1,2,4-triazol-3-yl]ethanamine
CID 105359472
1-[3,5-dimethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]ethanamine
CID 106457366
(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine
CID 94575228
1-[1-[(4-tert-butylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 62728577
1-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]ethanamine
CID 62729112
6-amino-2-(2-phenylsulfanylethyl)pyridazin-3-one
CID 116788217
1-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]propan-2-amine
CID 62730416
1-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]propan-1-ol
CID 62732173
2,3,4-trimethyl-1-(2-phenylsulfanylethyl)pyrrole
CID 63927497
1-(2-methylpropyl)-4-(2-phenylsulfanylethyl)piperazine
CID 112731206
1,3-dimethyl-5-(2-phenylsulfanylethylsulfanyl)pyrazole
CID 79327096

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine?
The IUPAC name of 1-[3,5-dimethyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine (CID 79228688) is 1-[3,5-dimethyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine.
What is the SMILES notation for 1-[3,5-dimethyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine?
The canonical SMILES for 1-[3,5-dimethyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine is Cc1nn(CCSc2ccccc2)c(C)c1C(C)N.
What is the InChIKey of 1-[3,5-dimethyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine?
The InChIKey is KAJIBZAHJNIJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-11(16)15-12(2)17-18(13(15)3)9-10-19-14-7-5-4-6-8-14/h4-8,11H,9-10,16H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine?
1-[3,5-dimethyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine has a molecular weight of 275.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]ethanamine is sourced from PubChem (CID 79228688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).