2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C11H13N3O2S — CID 155738758

IUPAC2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCCSc1nn2c(C)cc(C)nc2c1C(=O)O
InChIInChI=1S/C11H13N3O2S/c1-4-17-10-8(11(15)16)9-12-6(2)5-7(3)14(9)13-10/h5H,4H2,1-3H3,(H,15,16)
InChIKeyJJJQWDNWJPMBAS-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.16
Rot. Bonds3

About 2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 155738758) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID155738758
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCCSc1nn2c(C)cc(C)nc2c1C(=O)O
InChIInChI=1S/C11H13N3O2S/c1-4-17-10-8(11(15)16)9-12-6(2)5-7(3)14(9)13-10/h5H,4H2,1-3H3,(H,15,16)
InChIKeyJJJQWDNWJPMBAS-UHFFFAOYSA-N
XLogP2.16
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 155738758) is 2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CCSc1nn2c(C)cc(C)nc2c1C(=O)O.
What is the InChIKey of 2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is JJJQWDNWJPMBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-4-17-10-8(11(15)16)9-12-6(2)5-7(3)14(9)13-10/h5H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 155738758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).