2-cyclohexyl-6-(4-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C20H21N3O2S — CID 69155467

IUPAC2-cyclohexyl-6-(4-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCSc1ccc(-c2cnc3c(C(=O)O)c(C4CCCCC4)nn3c2)cc1
InChIInChI=1S/C20H21N3O2S/c1-26-16-9-7-13(8-10-16)15-11-21-19-17(20(24)25)18(22-23(19)12-15)14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,24,25)
InChIKeyVETRGJCMDRPDHG-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.86
Rot. Bonds4

About 2-cyclohexyl-6-(4-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

2-cyclohexyl-6-(4-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 69155467) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-cyclohexyl-6-(4-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name2-cyclohexyl-6-(4-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID69155467
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-cyclohexyl-6-(4-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCSc1ccc(-c2cnc3c(C(=O)O)c(C4CCCCC4)nn3c2)cc1
InChIInChI=1S/C20H21N3O2S/c1-26-16-9-7-13(8-10-16)15-11-21-19-17(20(24)25)18(22-23(19)12-15)14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,24,25)
InChIKeyVETRGJCMDRPDHG-UHFFFAOYSA-N
XLogP4.86
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-(4-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 2-cyclohexyl-6-(4-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 69155467) is 2-cyclohexyl-6-(4-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 2-cyclohexyl-6-(4-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 2-cyclohexyl-6-(4-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CSc1ccc(-c2cnc3c(C(=O)O)c(C4CCCCC4)nn3c2)cc1.
What is the InChIKey of 2-cyclohexyl-6-(4-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is VETRGJCMDRPDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-26-16-9-7-13(8-10-16)15-11-21-19-17(20(24)25)18(22-23(19)12-15)14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,24,25).
What are the key properties of 2-cyclohexyl-6-(4-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
2-cyclohexyl-6-(4-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 367.47 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-(4-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 69155467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).