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

C17H12ClFN6O2 — CID 58314659

IUPAC(3E)-3-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESNc1cc(Nc2cc(Cl)ccc2F)nc2c(/C=C3\CC(=O)NC3=O)cnn12
InChIInChI=1S/C17H12ClFN6O2/c18-10-1-2-11(19)12(5-10)22-14-6-13(20)25-16(23-14)9(7-21-25)3-8-4-15(26)24-17(8)27/h1-3,5-7H,4,20H2,(H,22,23)(H,24,26,27)/b8-3+
InChIKeyJQZXCMCTEKIIGS-FPYGCLRLSA-N
MW386.77 g/mol
LogP2.28
Rot. Bonds3

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

(3E)-3-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314659) has the molecular formula C17H12ClFN6O2 and a molecular weight of 386.77 g/mol. Its IUPAC name is (3E)-3-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314659
Molecular FormulaC17H12ClFN6O2
Molecular Weight386.77 g/mol
Exact Mass386.07
IUPAC Name(3E)-3-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESNc1cc(Nc2cc(Cl)ccc2F)nc2c(/C=C3\CC(=O)NC3=O)cnn12
InChIInChI=1S/C17H12ClFN6O2/c18-10-1-2-11(19)12(5-10)22-14-6-13(20)25-16(23-14)9(7-21-25)3-8-4-15(26)24-17(8)27/h1-3,5-7H,4,20H2,(H,22,23)(H,24,26,27)/b8-3+
InChIKeyJQZXCMCTEKIIGS-FPYGCLRLSA-N
XLogP2.28
TPSA114.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.77
LogP ≤ 52.28
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-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314659) is (3E)-3-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is Nc1cc(Nc2cc(Cl)ccc2F)nc2c(/C=C3\CC(=O)NC3=O)cnn12.
What is the InChIKey of (3E)-3-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is JQZXCMCTEKIIGS-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H12ClFN6O2/c18-10-1-2-11(19)12(5-10)22-14-6-13(20)25-16(23-14)9(7-21-25)3-8-4-15(26)24-17(8)27/h1-3,5-7H,4,20H2,(H,22,23)(H,24,26,27)/b8-3+.
What are the key properties of (3E)-3-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 386.77 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).