1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazole-4-carboxylic acid

C9H9N3O2S2 — CID 63751626

IUPAC1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Sc2nccs2)c1C(=O)O
InChIInChI=1S/C9H9N3O2S2/c1-5-6(8(13)14)7(12(2)11-5)16-9-10-3-4-15-9/h3-4H,1-2H3,(H,13,14)
InChIKeyRSNWDZHUYYBTBQ-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.03
Rot. Bonds3

About 1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazole-4-carboxylic acid

1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazole-4-carboxylic acid (PubChem CID 63751626) has the molecular formula C9H9N3O2S2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazole-4-carboxylic acid
PubChem CID63751626
Molecular FormulaC9H9N3O2S2
Molecular Weight255.32 g/mol
Exact Mass255.01
IUPAC Name1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Sc2nccs2)c1C(=O)O
InChIInChI=1S/C9H9N3O2S2/c1-5-6(8(13)14)7(12(2)11-5)16-9-10-3-4-15-9/h3-4H,1-2H3,(H,13,14)
InChIKeyRSNWDZHUYYBTBQ-UHFFFAOYSA-N
XLogP2.03
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazole-4-carboxylic acid (CID 63751626) is 1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazole-4-carboxylic acid is Cc1nn(C)c(Sc2nccs2)c1C(=O)O.
What is the InChIKey of 1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazole-4-carboxylic acid?
The InChIKey is RSNWDZHUYYBTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S2/c1-5-6(8(13)14)7(12(2)11-5)16-9-10-3-4-15-9/h3-4H,1-2H3,(H,13,14).
What are the key properties of 1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazole-4-carboxylic acid?
1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazole-4-carboxylic acid has a molecular weight of 255.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 63751626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).