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

C6H8N2O2S — CID 117215995

IUPAC1-methyl-3-(sulfanylmethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(CS)cc1C(=O)O
InChIInChI=1S/C6H8N2O2S/c1-8-5(6(9)10)2-4(3-11)7-8/h2,11H,3H2,1H3,(H,9,10)
InChIKeyDYRHWYRBTHGIPQ-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.55
Rot. Bonds2

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

1-methyl-3-(sulfanylmethyl)pyrazole-5-carboxylic acid (PubChem CID 117215995) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 1-methyl-3-(sulfanylmethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(sulfanylmethyl)pyrazole-5-carboxylic acid
PubChem CID117215995
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name1-methyl-3-(sulfanylmethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(CS)cc1C(=O)O
InChIInChI=1S/C6H8N2O2S/c1-8-5(6(9)10)2-4(3-11)7-8/h2,11H,3H2,1H3,(H,9,10)
InChIKeyDYRHWYRBTHGIPQ-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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Related Compounds

3-ethyl-1-methylpyrazole-5-carboxylic acid
CID 820565
1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxylic acid
CID 115093232
1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid
CID 117215953
1-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]pyrazole-5-carboxylic acid
CID 71071573
1-methyl-3-(thian-4-ylmethyl)pyrazole-5-carboxylic acid
CID 115092425
3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119758
1-methyl-3-[(1-methylpiperidin-2-yl)methyl]pyrazole-5-carboxylic acid
CID 115092798
3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid
CID 115093000
1-methyl-3-(pyrrolidin-3-ylmethyl)pyrazole-5-carboxylic acid
CID 115092355
3-(dimethylamino)-1-methylpyrazole-5-carboxylic acid
CID 83864166
1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid
CID 117217191
1-methyl-3-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 177051073

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(sulfanylmethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-3-(sulfanylmethyl)pyrazole-5-carboxylic acid (CID 117215995) is 1-methyl-3-(sulfanylmethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(sulfanylmethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-3-(sulfanylmethyl)pyrazole-5-carboxylic acid is Cn1nc(CS)cc1C(=O)O.
What is the InChIKey of 1-methyl-3-(sulfanylmethyl)pyrazole-5-carboxylic acid?
The InChIKey is DYRHWYRBTHGIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-8-5(6(9)10)2-4(3-11)7-8/h2,11H,3H2,1H3,(H,9,10).
What are the key properties of 1-methyl-3-(sulfanylmethyl)pyrazole-5-carboxylic acid?
1-methyl-3-(sulfanylmethyl)pyrazole-5-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-3-(sulfanylmethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 117215995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).