(3E)-3-[[7-(cyclopropylamino)-5-(3-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C23H23N5O3 — CID 58314859

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-(3-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCCCOc1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1
InChIInChI=1S/C23H23N5O3/c1-2-8-31-18-5-3-4-14(10-18)19-12-20(25-17-6-7-17)28-22(26-19)16(13-24-28)9-15-11-21(29)27-23(15)30/h3-5,9-10,12-13,17,25H,2,6-8,11H2,1H3,(H,27,29,30)/b15-9+
InChIKeyPCCACYZXOKSFOM-OQLLNIDSSA-N
MW417.47 g/mol
LogP3.19
Rot. Bonds7

About (3E)-3-[[7-(cyclopropylamino)-5-(3-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-(3-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314859) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-(3-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-(3-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314859
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-(3-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCCCOc1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1
InChIInChI=1S/C23H23N5O3/c1-2-8-31-18-5-3-4-14(10-18)19-12-20(25-17-6-7-17)28-22(26-19)16(13-24-28)9-15-11-21(29)27-23(15)30/h3-5,9-10,12-13,17,25H,2,6-8,11H2,1H3,(H,27,29,30)/b15-9+
InChIKeyPCCACYZXOKSFOM-OQLLNIDSSA-N
XLogP3.19
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58315098
(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
3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065634
ethyl N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate
CID 58313848
(3E)-3-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314364
(3E)-3-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314501
N-(2-aminoethyl)-5-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide
CID 58314331
(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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(3-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(3-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314859) is (3E)-3-[[7-(cyclopropylamino)-5-(3-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-(3-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-(3-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CCCOc1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-(3-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is PCCACYZXOKSFOM-OQLLNIDSSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-2-8-31-18-5-3-4-14(10-18)19-12-20(25-17-6-7-17)28-22(26-19)16(13-24-28)9-15-11-21(29)27-23(15)30/h3-5,9-10,12-13,17,25H,2,6-8,11H2,1H3,(H,27,29,30)/b15-9+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-(3-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-(3-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 417.47 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-(3-propoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).