N-(2-benzylsulfonylethyl)-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide

C21H23N5O3S — CID 47056071

IUPACN-(2-benzylsulfonylethyl)-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H23N5O3S/c1-15-19(16(2)26-21(25-15)18(12-22)13-24-26)8-9-20(27)23-10-11-30(28,29)14-17-6-4-3-5-7-17/h3-7,13H,8-11,14H2,1-2H3,(H,23,27)
InChIKeyNHFFSUNWFZDFQT-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.88
Rot. Bonds8

About N-(2-benzylsulfonylethyl)-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide

N-(2-benzylsulfonylethyl)-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 47056071) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(2-benzylsulfonylethyl)-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-(2-benzylsulfonylethyl)-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID47056071
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-(2-benzylsulfonylethyl)-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C21H23N5O3S/c1-15-19(16(2)26-21(25-15)18(12-22)13-24-26)8-9-20(27)23-10-11-30(28,29)14-17-6-4-3-5-7-17/h3-7,13H,8-11,14H2,1-2H3,(H,23,27)
InChIKeyNHFFSUNWFZDFQT-UHFFFAOYSA-N
XLogP1.88
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-prop-2-enylpropanamide
CID 46404551
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 55623654
methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate
CID 60609725
N'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]pyridine-3-carbohydrazide
CID 55624516
N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 51949703
N-[2-(4-chlorophenyl)-2-ethylbutyl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 60621717
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-sulfamoylphenyl)ethyl]propanamide
CID 55628734
N-[3-[1-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]ethyl]phenyl]benzamide
CID 46456871
6-[3-(benzylamino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55737265
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3,4-dihydroxyphenyl)propan-2-yl]propanamide
CID 75477307
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]propanamide
CID 55899485
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-(3-methylpiperidin-1-yl)butyl]propanamide
CID 55849136

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfonylethyl)-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-(2-benzylsulfonylethyl)-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 47056071) is N-(2-benzylsulfonylethyl)-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-(2-benzylsulfonylethyl)-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-(2-benzylsulfonylethyl)-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide is Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(2-benzylsulfonylethyl)-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is NHFFSUNWFZDFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-15-19(16(2)26-21(25-15)18(12-22)13-24-26)8-9-20(27)23-10-11-30(28,29)14-17-6-4-3-5-7-17/h3-7,13H,8-11,14H2,1-2H3,(H,23,27).
What are the key properties of N-(2-benzylsulfonylethyl)-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-(2-benzylsulfonylethyl)-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 425.51 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfonylethyl)-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 47056071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).