methyl 3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzoate

C22H19N5O4 — CID 58313825

IUPACmethyl 3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1
InChIInChI=1S/C22H19N5O4/c1-31-22(30)13-4-2-3-12(7-13)17-10-18(24-16-5-6-16)27-20(25-17)15(11-23-27)8-14-9-19(28)26-21(14)29/h2-4,7-8,10-11,16,24H,5-6,9H2,1H3,(H,26,28,29)/b14-8+
InChIKeyBBTAPDCCKSVAEY-RIYZIHGNSA-N
MW417.43 g/mol
LogP2.19
Rot. Bonds5

About methyl 3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzoate

methyl 3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzoate (PubChem CID 58313825) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is methyl 3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
PubChem CID58313825
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Namemethyl 3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1
InChIInChI=1S/C22H19N5O4/c1-31-22(30)13-4-2-3-12(7-13)17-10-18(24-16-5-6-16)27-20(25-17)15(11-23-27)8-14-9-19(28)26-21(14)29/h2-4,7-8,10-11,16,24H,5-6,9H2,1H3,(H,26,28,29)/b14-8+
InChIKeyBBTAPDCCKSVAEY-RIYZIHGNSA-N
XLogP2.19
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314859
(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-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 159152681
(3E)-3-[[5-amino-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314829
3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065632
N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclopropanecarboxamide
CID 58314215
(3E)-3-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314501
(3E)-3-[[7-(cyclopropylamino)-5-[5-(5-methylpyrazine-2-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58315143
ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate
CID 58313848
3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065634
(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196433

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The IUPAC name of methyl 3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzoate (CID 58313825) is methyl 3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The canonical SMILES for methyl 3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzoate is COC(=O)c1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.
What is the InChIKey of methyl 3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The InChIKey is BBTAPDCCKSVAEY-RIYZIHGNSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-31-22(30)13-4-2-3-12(7-13)17-10-18(24-16-5-6-16)27-20(25-17)15(11-23-27)8-14-9-19(28)26-21(14)29/h2-4,7-8,10-11,16,24H,5-6,9H2,1H3,(H,26,28,29)/b14-8+.
What are the key properties of methyl 3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
methyl 3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzoate has a molecular weight of 417.43 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 58313825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).