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

C15H14ClN5O2 — CID 58196565

IUPAC(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NCC4CC4)cc(Cl)nc23)C(=O)N1
InChIInChI=1S/C15H14ClN5O2/c16-11-5-12(17-6-8-1-2-8)21-14(19-11)10(7-18-21)3-9-4-13(22)20-15(9)23/h3,5,7-8,17H,1-2,4,6H2,(H,20,22,23)/b9-3+
InChIKeyXWKONBZXDWZSIS-YCRREMRBSA-N
MW331.76 g/mol
LogP1.63
Rot. Bonds4

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

(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196565) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is (3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196565
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC Name(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NCC4CC4)cc(Cl)nc23)C(=O)N1
InChIInChI=1S/C15H14ClN5O2/c16-11-5-12(17-6-8-1-2-8)21-14(19-11)10(7-18-21)3-9-4-13(22)20-15(9)23/h3,5,7-8,17H,1-2,4,6H2,(H,20,22,23)/b9-3+
InChIKeyXWKONBZXDWZSIS-YCRREMRBSA-N
XLogP1.63
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 51.63
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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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196565) is (3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NCC4CC4)cc(Cl)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is XWKONBZXDWZSIS-YCRREMRBSA-N. The full InChI is InChI=1S/C15H14ClN5O2/c16-11-5-12(17-6-8-1-2-8)21-14(19-11)10(7-18-21)3-9-4-13(22)20-15(9)23/h3,5,7-8,17H,1-2,4,6H2,(H,20,22,23)/b9-3+.
What are the key properties of (3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 331.76 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).