1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid

C6H8N2O2S — CID 117217191

IUPAC1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1CS
InChIInChI=1S/C6H8N2O2S/c1-8-4(3-11)2-5(7-8)6(9)10/h2,11H,3H2,1H3,(H,9,10)
InChIKeyQGCHVZKTSGYJES-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.55
Rot. Bonds2

About 1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid

1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid (PubChem CID 117217191) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid
PubChem CID117217191
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1CS
InChIInChI=1S/C6H8N2O2S/c1-8-4(3-11)2-5(7-8)6(9)10/h2,11H,3H2,1H3,(H,9,10)
InChIKeyQGCHVZKTSGYJES-UHFFFAOYSA-N
XLogP0.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid (CID 117217191) is 1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1CS.
What is the InChIKey of 1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid?
The InChIKey is QGCHVZKTSGYJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-8-4(3-11)2-5(7-8)6(9)10/h2,11H,3H2,1H3,(H,9,10).
What are the key properties of 1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid?
1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid has a molecular weight of 172.21 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 117217191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).