[5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]methanethiol

C11H10F2N2S — CID 82159358

IUPAC[5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]methanethiol
SMILESCn1nc(CS)cc1-c1cc(F)ccc1F
InChIInChI=1S/C11H10F2N2S/c1-15-11(5-8(6-16)14-15)9-4-7(12)2-3-10(9)13/h2-5,16H,6H2,1H3
InChIKeyWQYDMCXWXFGKRY-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.80
Rot. Bonds2

About [5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]methanethiol

[5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]methanethiol (PubChem CID 82159358) has the molecular formula C11H10F2N2S and a molecular weight of 240.28 g/mol. Its IUPAC name is [5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]methanethiol.

Molecular Properties

Compound Name[5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]methanethiol
PubChem CID82159358
Molecular FormulaC11H10F2N2S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name[5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]methanethiol
SMILESCn1nc(CS)cc1-c1cc(F)ccc1F
InChIInChI=1S/C11H10F2N2S/c1-15-11(5-8(6-16)14-15)9-4-7(12)2-3-10(9)13/h2-5,16H,6H2,1H3
InChIKeyWQYDMCXWXFGKRY-UHFFFAOYSA-N
XLogP2.80
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.80
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

2-[5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]ethanamine
CID 82476618
[5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]methanethiol
CID 82159589
[5-(4-methoxy-3-methylphenyl)-1-methylpyrazol-3-yl]methanethiol
CID 82159588
5-(2,4-difluorophenyl)-1-methylpyrazole-3-carbaldehyde
CID 83822735
[5-(2,5-difluorophenyl)-1,2-dimethylpyrrol-3-yl]methanol
CID 116828876
cyclopropylmethyl 3-[5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]propanoate
CID 167058198
[5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 110676188
5-(5-ethyl-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117373137
3-(2,5-difluorophenyl)-4-propyl-1,2,4-triazole
CID 115395120
3-(chloromethyl)-5-(2,5-difluorophenyl)-1,2-oxazole
CID 79017614
2-[5-(4-fluoro-3-methylphenyl)-1-methylpyrazol-3-yl]ethanamine
CID 82129028
[2-(2,5-difluorophenyl)-1-methylbenzimidazol-5-yl]methanamine
CID 65040476

Frequently Asked Questions

What is the IUPAC name of [5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]methanethiol?
The IUPAC name of [5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]methanethiol (CID 82159358) is [5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]methanethiol.
What is the SMILES notation for [5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]methanethiol?
The canonical SMILES for [5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]methanethiol is Cn1nc(CS)cc1-c1cc(F)ccc1F.
What is the InChIKey of [5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]methanethiol?
The InChIKey is WQYDMCXWXFGKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2S/c1-15-11(5-8(6-16)14-15)9-4-7(12)2-3-10(9)13/h2-5,16H,6H2,1H3.
What are the key properties of [5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]methanethiol?
[5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]methanethiol has a molecular weight of 240.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]methanethiol is sourced from PubChem (CID 82159358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).