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

C17H12ClN5O2 — CID 59635518

IUPAC(3E)-3-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3ccc(Nc4ccc(Cl)cc4)nc23)C(=O)N1
InChIInChI=1S/C17H12ClN5O2/c18-12-1-3-13(4-2-12)20-14-5-6-23-16(21-14)11(9-19-23)7-10-8-15(24)22-17(10)25/h1-7,9H,8H2,(H,20,21)(H,22,24,25)/b10-7+
InChIKeyOGCXEKGFWJGYHH-JXMROGBWSA-N
MW353.77 g/mol
LogP2.56
Rot. Bonds3

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

(3E)-3-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 59635518) has the molecular formula C17H12ClN5O2 and a molecular weight of 353.77 g/mol. Its IUPAC name is (3E)-3-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID59635518
Molecular FormulaC17H12ClN5O2
Molecular Weight353.77 g/mol
Exact Mass353.07
IUPAC Name(3E)-3-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3ccc(Nc4ccc(Cl)cc4)nc23)C(=O)N1
InChIInChI=1S/C17H12ClN5O2/c18-12-1-3-13(4-2-12)20-14-5-6-23-16(21-14)11(9-19-23)7-10-8-15(24)22-17(10)25/h1-7,9H,8H2,(H,20,21)(H,22,24,25)/b10-7+
InChIKeyOGCXEKGFWJGYHH-JXMROGBWSA-N
XLogP2.56
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(3Z)-3-[[5-[3-(cyclopropylamino)-5-(3,4-difluoroanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 51038852
(5Z)-5-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one
CID 71248318
(3Z)-3-[[5-[3-[(2-chloro-4-fluorophenyl)methylamino]-5-(cyclopropylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 51036903
(3Z)-3-[[5-[3-(cyclopropylamino)-5-(N-methylanilino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 51038849
(3Z)-3-[[5-[3-(cyclopropylamino)-5-(pyridin-3-ylmethylamino)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 51037330
3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065651
(3E)-3-[[5-(3-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196474
3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065632
(4E)-5-methylidene-4-[[5-[3-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidin-2-one
CID 160731850
3-[[7-(cyclopropylmethylamino)-5-(4-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67051913
(3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314885
(3E)-3-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196628

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 59635518) is (3E)-3-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3ccc(Nc4ccc(Cl)cc4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is OGCXEKGFWJGYHH-JXMROGBWSA-N. The full InChI is InChI=1S/C17H12ClN5O2/c18-12-1-3-13(4-2-12)20-14-5-6-23-16(21-14)11(9-19-23)7-10-8-15(24)22-17(10)25/h1-7,9H,8H2,(H,20,21)(H,22,24,25)/b10-7+.
What are the key properties of (3E)-3-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 353.77 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(4-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 59635518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).