2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethanethiol

C14H18N2S — CID 143475775

IUPAC2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethanethiol
SMILESCc1ccc(-n2nc(C)c(CCS)c2C)cc1
InChIInChI=1S/C14H18N2S/c1-10-4-6-13(7-5-10)16-12(3)14(8-9-17)11(2)15-16/h4-7,17H,8-9H2,1-3H3
InChIKeyPBKCRHIQAXDHLB-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.27
Rot. Bonds3

About 2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethanethiol

2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethanethiol (PubChem CID 143475775) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethanethiol.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethanethiol
PubChem CID143475775
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethanethiol
SMILESCc1ccc(-n2nc(C)c(CCS)c2C)cc1
InChIInChI=1S/C14H18N2S/c1-10-4-6-13(7-5-10)16-12(3)14(8-9-17)11(2)15-16/h4-7,17H,8-9H2,1-3H3
InChIKeyPBKCRHIQAXDHLB-UHFFFAOYSA-N
XLogP3.27
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.27
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

3-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-N-ethylpropan-1-amine
CID 79219367
3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid
CID 97036198
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-amine
CID 79220501
1-(4-chlorophenyl)-4-ethyl-3,5-dimethylpyrazole
CID 50888250
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 61238841
[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]methanol
CID 39359841
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylpropan-1-amine
CID 79220500
2-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 79224846
1-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 84760351

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethanethiol?
The IUPAC name of 2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethanethiol (CID 143475775) is 2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethanethiol.
What is the SMILES notation for 2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethanethiol?
The canonical SMILES for 2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethanethiol is Cc1ccc(-n2nc(C)c(CCS)c2C)cc1.
What is the InChIKey of 2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethanethiol?
The InChIKey is PBKCRHIQAXDHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-10-4-6-13(7-5-10)16-12(3)14(8-9-17)11(2)15-16/h4-7,17H,8-9H2,1-3H3.
What are the key properties of 2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethanethiol?
2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethanethiol has a molecular weight of 246.38 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethanethiol is sourced from PubChem (CID 143475775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).