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

C18H20N6O2 — CID 58196502

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCCC4)nc23)C(=O)N1
InChIInChI=1S/C18H20N6O2/c25-16-8-11(18(26)22-16)7-12-10-19-24-15(20-13-3-4-13)9-14(21-17(12)24)23-5-1-2-6-23/h7,9-10,13,20H,1-6,8H2,(H,22,25,26)/b11-7+
InChIKeyKHNUKQQESKDDIX-YRNVUSSQSA-N
MW352.40 g/mol
LogP1.33
Rot. Bonds4

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

(3E)-3-[[7-(cyclopropylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196502) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196502
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCCC4)nc23)C(=O)N1
InChIInChI=1S/C18H20N6O2/c25-16-8-11(18(26)22-16)7-12-10-19-24-15(20-13-3-4-13)9-14(21-17(12)24)23-5-1-2-6-23/h7,9-10,13,20H,1-6,8H2,(H,22,25,26)/b11-7+
InChIKeyKHNUKQQESKDDIX-YRNVUSSQSA-N
XLogP1.33
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.33
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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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196502) is (3E)-3-[[7-(cyclopropylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCCC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is KHNUKQQESKDDIX-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H20N6O2/c25-16-8-11(18(26)22-16)7-12-10-19-24-15(20-13-3-4-13)9-14(21-17(12)24)23-5-1-2-6-23/h7,9-10,13,20H,1-6,8H2,(H,22,25,26)/b11-7+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 352.40 g/mol, XLogP of 1.33, 4 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-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).