[3-(4-ethylsulfanylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine

C13H17N3S — CID 82480014

IUPAC[3-(4-ethylsulfanylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine
SMILESCCSc1ccc(-c2n[nH]c(C)c2CN)cc1
InChIInChI=1S/C13H17N3S/c1-3-17-11-6-4-10(5-7-11)13-12(8-14)9(2)15-16-13/h4-7H,3,8,14H2,1-2H3,(H,15,16)
InChIKeyXUTSITNCEUWDLK-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.96
Rot. Bonds4

About [3-(4-ethylsulfanylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine

[3-(4-ethylsulfanylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine (PubChem CID 82480014) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is [3-(4-ethylsulfanylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[3-(4-ethylsulfanylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine
PubChem CID82480014
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name[3-(4-ethylsulfanylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine
SMILESCCSc1ccc(-c2n[nH]c(C)c2CN)cc1
InChIInChI=1S/C13H17N3S/c1-3-17-11-6-4-10(5-7-11)13-12(8-14)9(2)15-16-13/h4-7H,3,8,14H2,1-2H3,(H,15,16)
InChIKeyXUTSITNCEUWDLK-UHFFFAOYSA-N
XLogP2.96
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine
CID 54851145
[5-methyl-3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methanamine
CID 82478232
4-ethyl-5-methyl-3-phenyl-1H-pyrazole
CID 118348621
[5-methyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-4-yl]methanamine
CID 82477540
4-bromo-3-(4-ethylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858205
2-[3-(4-bromophenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine
CID 82489297
[5-methyl-3-(3-methyl-4-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methanamine
CID 82484193
[3-(3-butan-2-yloxyphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine
CID 54850935
(4-ethylsulfanylphenyl)methanamine
CID 12842467
ethane;1-ethylsulfanyl-4-methylbenzene
CID 142940651
5-(4-ethylsulfanylphenyl)-1H-pyrazole
CID 116869059
N-methyl-1-[5-methyl-3-(4-propan-2-ylphenyl)-1H-pyrazol-4-yl]methanamine
CID 54851114

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylsulfanylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine?
The IUPAC name of [3-(4-ethylsulfanylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine (CID 82480014) is [3-(4-ethylsulfanylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine.
What is the SMILES notation for [3-(4-ethylsulfanylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine?
The canonical SMILES for [3-(4-ethylsulfanylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine is CCSc1ccc(-c2n[nH]c(C)c2CN)cc1.
What is the InChIKey of [3-(4-ethylsulfanylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine?
The InChIKey is XUTSITNCEUWDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-3-17-11-6-4-10(5-7-11)13-12(8-14)9(2)15-16-13/h4-7H,3,8,14H2,1-2H3,(H,15,16).
What are the key properties of [3-(4-ethylsulfanylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine?
[3-(4-ethylsulfanylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine has a molecular weight of 247.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylsulfanylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine is sourced from PubChem (CID 82480014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).