N-[[3,5-dimethyl-1-(3-methylsulfanylphenyl)pyrazol-4-yl]methyl]ethanamine

C15H21N3S — CID 84760444

IUPACN-[[3,5-dimethyl-1-(3-methylsulfanylphenyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(C)nn(-c2cccc(SC)c2)c1C
InChIInChI=1S/C15H21N3S/c1-5-16-10-15-11(2)17-18(12(15)3)13-7-6-8-14(9-13)19-4/h6-9,16H,5,10H2,1-4H3
InChIKeyIQVWLUCEORIRJW-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.32
Rot. Bonds5

About N-[[3,5-dimethyl-1-(3-methylsulfanylphenyl)pyrazol-4-yl]methyl]ethanamine

N-[[3,5-dimethyl-1-(3-methylsulfanylphenyl)pyrazol-4-yl]methyl]ethanamine (PubChem CID 84760444) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is N-[[3,5-dimethyl-1-(3-methylsulfanylphenyl)pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-dimethyl-1-(3-methylsulfanylphenyl)pyrazol-4-yl]methyl]ethanamine
PubChem CID84760444
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC NameN-[[3,5-dimethyl-1-(3-methylsulfanylphenyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1c(C)nn(-c2cccc(SC)c2)c1C
InChIInChI=1S/C15H21N3S/c1-5-16-10-15-11(2)17-18(12(15)3)13-7-6-8-14(9-13)19-4/h6-9,16H,5,10H2,1-4H3
InChIKeyIQVWLUCEORIRJW-UHFFFAOYSA-N
XLogP3.32
TPSA29.85 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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 84760401
N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine
CID 63813577
N-[[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 84760417
N-[[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 63173161
N-[[1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 84760406
N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 61271139
2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 79225621
N-ethyl-3-[1-(3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropan-1-amine
CID 79223350
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]ethanol
CID 43406566
N-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 61271721
1-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 61270772
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639387

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-1-(3-methylsulfanylphenyl)pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[3,5-dimethyl-1-(3-methylsulfanylphenyl)pyrazol-4-yl]methyl]ethanamine (CID 84760444) is N-[[3,5-dimethyl-1-(3-methylsulfanylphenyl)pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-dimethyl-1-(3-methylsulfanylphenyl)pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-dimethyl-1-(3-methylsulfanylphenyl)pyrazol-4-yl]methyl]ethanamine is CCNCc1c(C)nn(-c2cccc(SC)c2)c1C.
What is the InChIKey of N-[[3,5-dimethyl-1-(3-methylsulfanylphenyl)pyrazol-4-yl]methyl]ethanamine?
The InChIKey is IQVWLUCEORIRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-5-16-10-15-11(2)17-18(12(15)3)13-7-6-8-14(9-13)19-4/h6-9,16H,5,10H2,1-4H3.
What are the key properties of N-[[3,5-dimethyl-1-(3-methylsulfanylphenyl)pyrazol-4-yl]methyl]ethanamine?
N-[[3,5-dimethyl-1-(3-methylsulfanylphenyl)pyrazol-4-yl]methyl]ethanamine has a molecular weight of 275.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-1-(3-methylsulfanylphenyl)pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 84760444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).