[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]methanethiol

C13H16N2S — CID 82528669

IUPAC[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]methanethiol
SMILESCCc1ccc(-n2ncc(CS)c2C)cc1
InChIInChI=1S/C13H16N2S/c1-3-11-4-6-13(7-5-11)15-10(2)12(9-16)8-14-15/h4-8,16H,3,9H2,1-2H3
InChIKeyKJRDCUDHOBCHBO-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.17
Rot. Bonds3

About [1-(4-ethylphenyl)-5-methylpyrazol-4-yl]methanethiol

[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]methanethiol (PubChem CID 82528669) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-5-methylpyrazol-4-yl]methanethiol.

Molecular Properties

Compound Name[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]methanethiol
PubChem CID82528669
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]methanethiol
SMILESCCc1ccc(-n2ncc(CS)c2C)cc1
InChIInChI=1S/C13H16N2S/c1-3-11-4-6-13(7-5-11)15-10(2)12(9-16)8-14-15/h4-8,16H,3,9H2,1-2H3
InChIKeyKJRDCUDHOBCHBO-UHFFFAOYSA-N
XLogP3.17
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1-(3,4-dimethylphenyl)-5-methylpyrazol-4-yl]methanethiol
CID 82528469
5-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82528666
N-[[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 54982022
4-(2,2-dimethylpropyl)-5-methyl-1-phenylpyrazole
CID 59743779
2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 82291486
2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanol
CID 105498410
2-[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
CID 95457156
6-chloro-1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 82460156
4-(chloromethyl)-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 81254826
2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]acetaldehyde
CID 83887983
1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid
CID 82361094
2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanol
CID 105490895

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)-5-methylpyrazol-4-yl]methanethiol?
The IUPAC name of [1-(4-ethylphenyl)-5-methylpyrazol-4-yl]methanethiol (CID 82528669) is [1-(4-ethylphenyl)-5-methylpyrazol-4-yl]methanethiol.
What is the SMILES notation for [1-(4-ethylphenyl)-5-methylpyrazol-4-yl]methanethiol?
The canonical SMILES for [1-(4-ethylphenyl)-5-methylpyrazol-4-yl]methanethiol is CCc1ccc(-n2ncc(CS)c2C)cc1.
What is the InChIKey of [1-(4-ethylphenyl)-5-methylpyrazol-4-yl]methanethiol?
The InChIKey is KJRDCUDHOBCHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-3-11-4-6-13(7-5-11)15-10(2)12(9-16)8-14-15/h4-8,16H,3,9H2,1-2H3.
What are the key properties of [1-(4-ethylphenyl)-5-methylpyrazol-4-yl]methanethiol?
[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]methanethiol has a molecular weight of 232.35 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-5-methylpyrazol-4-yl]methanethiol is sourced from PubChem (CID 82528669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).