3-(2-chlorophenyl)-6-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

C13H10ClN5O3S — CID 68880248

IUPAC3-(2-chlorophenyl)-6-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESCS(=O)(=O)c1nc(C(N)=O)c2c(-c3ccccc3Cl)[nH]nc2n1
InChIInChI=1S/C13H10ClN5O3S/c1-23(21,22)13-16-10(11(15)20)8-9(18-19-12(8)17-13)6-4-2-3-5-7(6)14/h2-5H,1H3,(H2,15,20)(H,16,17,18,19)
InChIKeyXGEUMFQIEJDKEE-UHFFFAOYSA-N
MW351.78 g/mol
LogP1.18
Rot. Bonds3

About 3-(2-chlorophenyl)-6-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

3-(2-chlorophenyl)-6-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 68880248) has the molecular formula C13H10ClN5O3S and a molecular weight of 351.78 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
PubChem CID68880248
Molecular FormulaC13H10ClN5O3S
Molecular Weight351.78 g/mol
Exact Mass351.02
IUPAC Name3-(2-chlorophenyl)-6-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESCS(=O)(=O)c1nc(C(N)=O)c2c(-c3ccccc3Cl)[nH]nc2n1
InChIInChI=1S/C13H10ClN5O3S/c1-23(21,22)13-16-10(11(15)20)8-9(18-19-12(8)17-13)6-4-2-3-5-7(6)14/h2-5H,1H3,(H2,15,20)(H,16,17,18,19)
InChIKeyXGEUMFQIEJDKEE-UHFFFAOYSA-N
XLogP1.18
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.78
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-6-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 68880248) is 3-(2-chlorophenyl)-6-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-6-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-6-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is CS(=O)(=O)c1nc(C(N)=O)c2c(-c3ccccc3Cl)[nH]nc2n1.
What is the InChIKey of 3-(2-chlorophenyl)-6-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The InChIKey is XGEUMFQIEJDKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O3S/c1-23(21,22)13-16-10(11(15)20)8-9(18-19-12(8)17-13)6-4-2-3-5-7(6)14/h2-5H,1H3,(H2,15,20)(H,16,17,18,19).
What are the key properties of 3-(2-chlorophenyl)-6-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
3-(2-chlorophenyl)-6-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 351.78 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 68880248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).