[5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol

C12H14N2OS — CID 82159157

IUPAC[5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol
SMILESCOc1cccc(-c2cc(CS)nn2C)c1
InChIInChI=1S/C12H14N2OS/c1-14-12(7-10(8-16)13-14)9-4-3-5-11(6-9)15-2/h3-7,16H,8H2,1-2H3
InChIKeyZGPCHWRUEZYLGZ-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.53
Rot. Bonds3

About [5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol

[5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol (PubChem CID 82159157) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is [5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol.

Molecular Properties

Compound Name[5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol
PubChem CID82159157
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name[5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol
SMILESCOc1cccc(-c2cc(CS)nn2C)c1
InChIInChI=1S/C12H14N2OS/c1-14-12(7-10(8-16)13-14)9-4-3-5-11(6-9)15-2/h3-7,16H,8H2,1-2H3
InChIKeyZGPCHWRUEZYLGZ-UHFFFAOYSA-N
XLogP2.53
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(chloromethyl)-5-(3-methoxyphenyl)-1-methylpyrazole
CID 82129617
5-(3-methoxyphenyl)-1,3-dimethylpyrazole
CID 57246578
[5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol
CID 82159588
3-(4-fluorophenyl)-5-(3-methoxyphenyl)-1-methylpyrazole
CID 22104457
5-(3-methoxyphenyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 46171148
[1-benzyl-5-(3-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82072444
5-(3-methoxyphenyl)-1-methylpyrazol-4-ol
CID 105456123
[5-(3-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82472128
5-[3-[(1-methyl-5-phenylpyrazol-3-yl)methoxy]phenyl]-2H-triazol-4-amine
CID 170147966
[5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 110336353
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107
2-[5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]ethanamine
CID 82071880

Frequently Asked Questions

What is the IUPAC name of [5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol?
The IUPAC name of [5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol (CID 82159157) is [5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol.
What is the SMILES notation for [5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol?
The canonical SMILES for [5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol is COc1cccc(-c2cc(CS)nn2C)c1.
What is the InChIKey of [5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol?
The InChIKey is ZGPCHWRUEZYLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-14-12(7-10(8-16)13-14)9-4-3-5-11(6-9)15-2/h3-7,16H,8H2,1-2H3.
What are the key properties of [5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol?
[5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol has a molecular weight of 234.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol is sourced from PubChem (CID 82159157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).