[5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol

C12H14N2OS — CID 82159155

IUPAC[5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol
SMILESCOc1ccc(-c2cc(CS)nn2C)cc1
InChIInChI=1S/C12H14N2OS/c1-14-12(7-10(8-16)13-14)9-3-5-11(15-2)6-4-9/h3-7,16H,8H2,1-2H3
InChIKeyQTYMXPLYEGWIAF-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.53
Rot. Bonds3

About [5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol

[5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol (PubChem CID 82159155) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol
PubChem CID82159155
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name[5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol
SMILESCOc1ccc(-c2cc(CS)nn2C)cc1
InChIInChI=1S/C12H14N2OS/c1-14-12(7-10(8-16)13-14)9-3-5-11(15-2)6-4-9/h3-7,16H,8H2,1-2H3
InChIKeyQTYMXPLYEGWIAF-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'}

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Related Compounds

[5-(3-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol
CID 82159157
2-[5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]ethanamine
CID 82071880
[5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol
CID 82159588
2-[5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]acetic acid
CID 82479288
3-hexyl-5-(4-methoxyphenyl)-1-methylpyrazole
CID 135066490
[5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]methanethiol
CID 82159589
5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 7219874
N,N-diethyl-5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 110336301
3-(chloromethyl)-5-(3-methoxyphenyl)-1-methylpyrazole
CID 82129617
3-isocyanato-5-(4-methoxyphenyl)-1-methylpyrazole
CID 83918297
2-[5-(4-ethoxyphenyl)-1-methylpyrazol-3-yl]ethanamine
CID 82072251
N-tert-butyl-5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 110336303

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol?
The IUPAC name of [5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol (CID 82159155) is [5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol.
What is the SMILES notation for [5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol?
The canonical SMILES for [5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol is COc1ccc(-c2cc(CS)nn2C)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol?
The InChIKey is QTYMXPLYEGWIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-14-12(7-10(8-16)13-14)9-3-5-11(15-2)6-4-9/h3-7,16H,8H2,1-2H3.
What are the key properties of [5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol?
[5-(4-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-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol is sourced from PubChem (CID 82159155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).