(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C20H17FN6O2 — CID 58196788

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(F)cc4)nc23)C(=O)N1
InChIInChI=1S/C20H17FN6O2/c21-13-1-3-14(4-2-13)23-16-9-17(24-15-5-6-15)27-19(25-16)12(10-22-27)7-11-8-18(28)26-20(11)29/h1-4,7,9-10,15,24H,5-6,8H2,(H,23,25)(H,26,28,29)/b11-7+
InChIKeyGZWXHXUUPHGTND-YRNVUSSQSA-N
MW392.39 g/mol
LogP2.62
Rot. Bonds5

About (3E)-3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196788) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196788
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(F)cc4)nc23)C(=O)N1
InChIInChI=1S/C20H17FN6O2/c21-13-1-3-14(4-2-13)23-16-9-17(24-15-5-6-15)27-19(25-16)12(10-22-27)7-11-8-18(28)26-20(11)29/h1-4,7,9-10,15,24H,5-6,8H2,(H,23,25)(H,26,28,29)/b11-7+
InChIKeyGZWXHXUUPHGTND-YRNVUSSQSA-N
XLogP2.62
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.62
H-Bond Donors ≤ 53
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-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196788) is (3E)-3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccc(F)cc4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is GZWXHXUUPHGTND-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H17FN6O2/c21-13-1-3-14(4-2-13)23-16-9-17(24-15-5-6-15)27-19(25-16)12(10-22-27)7-11-8-18(28)26-20(11)29/h1-4,7,9-10,15,24H,5-6,8H2,(H,23,25)(H,26,28,29)/b11-7+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 392.39 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).