4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N,N-dipropylbenzenesulfonamide

C22H27N5O3S — CID 90454850

IUPAC4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cc1
InChIInChI=1S/C22H27N5O3S/c1-5-11-26(12-6-2)31(29,30)18-9-7-16(8-10-18)20-19(15(3)4)22(28)27-21(25-20)17(13-23)14-24-27/h7-10,14-15,24H,5-6,11-12H2,1-4H3
InChIKeyAWUQTEWCXLZYGZ-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.50
Rot. Bonds8

About 4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N,N-dipropylbenzenesulfonamide

4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N,N-dipropylbenzenesulfonamide (PubChem CID 90454850) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N,N-dipropylbenzenesulfonamide
PubChem CID90454850
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cc1
InChIInChI=1S/C22H27N5O3S/c1-5-11-26(12-6-2)31(29,30)18-9-7-16(8-10-18)20-19(15(3)4)22(28)27-21(25-20)17(13-23)14-24-27/h7-10,14-15,24H,5-6,11-12H2,1-4H3
InChIKeyAWUQTEWCXLZYGZ-UHFFFAOYSA-N
XLogP3.50
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N,N-dipropylbenzenesulfonamide (CID 90454850) is 4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1ccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cc1.
What is the InChIKey of 4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N,N-dipropylbenzenesulfonamide?
The InChIKey is AWUQTEWCXLZYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-5-11-26(12-6-2)31(29,30)18-9-7-16(8-10-18)20-19(15(3)4)22(28)27-21(25-20)17(13-23)14-24-27/h7-10,14-15,24H,5-6,11-12H2,1-4H3.
What are the key properties of 4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N,N-dipropylbenzenesulfonamide?
4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N,N-dipropylbenzenesulfonamide has a molecular weight of 441.56 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 90454850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).