1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboxylic acid

C9H10N4O2S2 — CID 63751120

IUPAC1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboxylic acid
SMILESCc1nnc(Sc2c(C(=O)O)c(C)nn2C)s1
InChIInChI=1S/C9H10N4O2S2/c1-4-6(8(14)15)7(13(3)12-4)17-9-11-10-5(2)16-9/h1-3H3,(H,14,15)
InChIKeyKKZYQJIKYNTPCT-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.74
Rot. Bonds3

About 1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboxylic acid

1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboxylic acid (PubChem CID 63751120) has the molecular formula C9H10N4O2S2 and a molecular weight of 270.34 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboxylic acid
PubChem CID63751120
Molecular FormulaC9H10N4O2S2
Molecular Weight270.34 g/mol
Exact Mass270.02
IUPAC Name1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboxylic acid
SMILESCc1nnc(Sc2c(C(=O)O)c(C)nn2C)s1
InChIInChI=1S/C9H10N4O2S2/c1-4-6(8(14)15)7(13(3)12-4)17-9-11-10-5(2)16-9/h1-3H3,(H,14,15)
InChIKeyKKZYQJIKYNTPCT-UHFFFAOYSA-N
XLogP1.74
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboxylic acid (CID 63751120) is 1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboxylic acid is Cc1nnc(Sc2c(C(=O)O)c(C)nn2C)s1.
What is the InChIKey of 1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboxylic acid?
The InChIKey is KKZYQJIKYNTPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S2/c1-4-6(8(14)15)7(13(3)12-4)17-9-11-10-5(2)16-9/h1-3H3,(H,14,15).
What are the key properties of 1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboxylic acid?
1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboxylic acid has a molecular weight of 270.34 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 63751120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).