6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-[methyl(methylsulfonyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C21H16Cl2N4O4S — CID 67272832

IUPAC6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-[methyl(methylsulfonyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCN(c1nn2c(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)cnc2c1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C21H16Cl2N4O4S/c1-26(32(2,30)31)20-17(21(28)29)19-24-11-15(14-5-3-4-6-16(14)23)18(27(19)25-20)12-7-9-13(22)10-8-12/h3-11H,1-2H3,(H,28,29)
InChIKeyXVAQVASMZZSYQH-UHFFFAOYSA-N
MW491.36 g/mol
LogP4.46
Rot. Bonds5

About 6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-[methyl(methylsulfonyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-[methyl(methylsulfonyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 67272832) has the molecular formula C21H16Cl2N4O4S and a molecular weight of 491.36 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-[methyl(methylsulfonyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-[methyl(methylsulfonyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID67272832
Molecular FormulaC21H16Cl2N4O4S
Molecular Weight491.36 g/mol
Exact Mass490.03
IUPAC Name6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-[methyl(methylsulfonyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCN(c1nn2c(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)cnc2c1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C21H16Cl2N4O4S/c1-26(32(2,30)31)20-17(21(28)29)19-24-11-15(14-5-3-4-6-16(14)23)18(27(19)25-20)12-7-9-13(22)10-8-12/h3-11H,1-2H3,(H,28,29)
InChIKeyXVAQVASMZZSYQH-UHFFFAOYSA-N
XLogP4.46
TPSA104.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-[methyl(methylsulfonyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-[methyl(methylsulfonyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 67272832) is 6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-[methyl(methylsulfonyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-[methyl(methylsulfonyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-[methyl(methylsulfonyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CN(c1nn2c(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)cnc2c1C(=O)O)S(C)(=O)=O.
What is the InChIKey of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-[methyl(methylsulfonyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is XVAQVASMZZSYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O4S/c1-26(32(2,30)31)20-17(21(28)29)19-24-11-15(14-5-3-4-6-16(14)23)18(27(19)25-20)12-7-9-13(22)10-8-12/h3-11H,1-2H3,(H,28,29).
What are the key properties of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-[methyl(methylsulfonyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-[methyl(methylsulfonyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 491.36 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-7-(4-chlorophenyl)-2-[methyl(methylsulfonyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 67272832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).