3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine

C16H23N3S — CID 62037912

IUPAC3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
SMILESCSc1ccc(C(C)NCCCc2cn[nH]c2C)cc1
InChIInChI=1S/C16H23N3S/c1-12(14-6-8-16(20-3)9-7-14)17-10-4-5-15-11-18-19-13(15)2/h6-9,11-12,17H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyGILXUCUMCZECMH-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.72
Rot. Bonds7

About 3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine

3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine (PubChem CID 62037912) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
PubChem CID62037912
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
SMILESCSc1ccc(C(C)NCCCc2cn[nH]c2C)cc1
InChIInChI=1S/C16H23N3S/c1-12(14-6-8-16(20-3)9-7-14)17-10-4-5-15-11-18-19-13(15)2/h6-9,11-12,17H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyGILXUCUMCZECMH-UHFFFAOYSA-N
XLogP3.72
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62039810
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 82991380
N-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62040022
1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-1-amine
CID 62040667
N'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine
CID 60890077
4-[1-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]propyl]phenol
CID 62040234
1-(4-methylphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 54893050
3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 62037915
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]hexan-2-amine
CID 62038562
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-phenylpropan-1-amine
CID 62040882
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62038123
1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43663590

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine?
The IUPAC name of 3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine (CID 62037912) is 3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine is CSc1ccc(C(C)NCCCc2cn[nH]c2C)cc1.
What is the InChIKey of 3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine?
The InChIKey is GILXUCUMCZECMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-12(14-6-8-16(20-3)9-7-14)17-10-4-5-15-11-18-19-13(15)2/h6-9,11-12,17H,4-5,10H2,1-3H3,(H,18,19).
What are the key properties of 3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine?
3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine has a molecular weight of 289.45 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 62037912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).