3-[7-(cyclopropylamino)-3-[(Z)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylbenzenesulfonamide

C20H21N7O4S — CID 126491542

IUPAC3-[7-(cyclopropylamino)-3-[(Z)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(O)NC4=O)c3n2)c1
InChIInChI=1S/C20H21N7O4S/c1-21-32(30,31)14-4-2-3-11(7-14)15-9-17(23-13-5-6-13)27-18(24-15)12(10-22-27)8-16-19(28)26-20(29)25-16/h2-4,7-10,13,20-21,23,25,29H,5-6H2,1H3,(H,26,28)/b16-8-
InChIKeyIPRWZEHQBWXCDK-PXNMLYILSA-N
MW455.50 g/mol
LogP0.21
Rot. Bonds6

About 3-[7-(cyclopropylamino)-3-[(Z)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylbenzenesulfonamide

3-[7-(cyclopropylamino)-3-[(Z)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylbenzenesulfonamide (PubChem CID 126491542) has the molecular formula C20H21N7O4S and a molecular weight of 455.50 g/mol. Its IUPAC name is 3-[7-(cyclopropylamino)-3-[(Z)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[7-(cyclopropylamino)-3-[(Z)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylbenzenesulfonamide
PubChem CID126491542
Molecular FormulaC20H21N7O4S
Molecular Weight455.50 g/mol
Exact Mass455.14
IUPAC Name3-[7-(cyclopropylamino)-3-[(Z)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(O)NC4=O)c3n2)c1
InChIInChI=1S/C20H21N7O4S/c1-21-32(30,31)14-4-2-3-11(7-14)15-9-17(23-13-5-6-13)27-18(24-15)12(10-22-27)8-16-19(28)26-20(29)25-16/h2-4,7-10,13,20-21,23,25,29H,5-6H2,1H3,(H,26,28)/b16-8-
InChIKeyIPRWZEHQBWXCDK-PXNMLYILSA-N
XLogP0.21
TPSA149.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[7-(cyclopropylamino)-3-[(Z)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propane-1-sulfonamide
CID 126491470
(3E)-3-[[7-(cyclopropylamino)-5-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58315098
(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 159152681
methyl 3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
CID 58313825
(3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314797
(3E)-3-[[7-(cyclopropylamino)-5-(3-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314859
3-[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylbenzenesulfonamide
CID 137065910
5-[3-(bromomethylsulfanyl)phenyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 87313842
(4Z)-4-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
CID 121257302
3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065634
4-[7-(cyclopropylamino)-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid
CID 58313748
(3E)-3-[[7-(cyclopropylamino)-5-[(2-phenylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58313705

Frequently Asked Questions

What is the IUPAC name of 3-[7-(cyclopropylamino)-3-[(Z)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[7-(cyclopropylamino)-3-[(Z)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylbenzenesulfonamide (CID 126491542) is 3-[7-(cyclopropylamino)-3-[(Z)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[7-(cyclopropylamino)-3-[(Z)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[7-(cyclopropylamino)-3-[(Z)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\NC(O)NC4=O)c3n2)c1.
What is the InChIKey of 3-[7-(cyclopropylamino)-3-[(Z)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is IPRWZEHQBWXCDK-PXNMLYILSA-N. The full InChI is InChI=1S/C20H21N7O4S/c1-21-32(30,31)14-4-2-3-11(7-14)15-9-17(23-13-5-6-13)27-18(24-15)12(10-22-27)8-16-19(28)26-20(29)25-16/h2-4,7-10,13,20-21,23,25,29H,5-6H2,1H3,(H,26,28)/b16-8-.
What are the key properties of 3-[7-(cyclopropylamino)-3-[(Z)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylbenzenesulfonamide?
3-[7-(cyclopropylamino)-3-[(Z)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 455.50 g/mol, XLogP of 0.21, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(cyclopropylamino)-3-[(Z)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 126491542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).