3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C21H19ClN6O2 — CID 67065634

IUPAC3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1CC(=Cc2cnn3c(NC4CC4)cc(NCc4cccc(Cl)c4)nc23)C(=O)N1
InChIInChI=1S/C21H19ClN6O2/c22-15-3-1-2-12(6-15)10-23-17-9-18(25-16-4-5-16)28-20(26-17)14(11-24-28)7-13-8-19(29)27-21(13)30/h1-3,6-7,9,11,16,25H,4-5,8,10H2,(H,23,26)(H,27,29,30)
InChIKeyHSPQJVKTQXMUOC-UHFFFAOYSA-N
MW422.88 g/mol
LogP3.00
Rot. Bonds6

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

3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 67065634) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID67065634
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1CC(=Cc2cnn3c(NC4CC4)cc(NCc4cccc(Cl)c4)nc23)C(=O)N1
InChIInChI=1S/C21H19ClN6O2/c22-15-3-1-2-12(6-15)10-23-17-9-18(25-16-4-5-16)28-20(26-17)14(11-24-28)7-13-8-19(29)27-21(13)30/h1-3,6-7,9,11,16,25H,4-5,8,10H2,(H,23,26)(H,27,29,30)
InChIKeyHSPQJVKTQXMUOC-UHFFFAOYSA-N
XLogP3.00
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.00
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 3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 67065634) is 3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1CC(=Cc2cnn3c(NC4CC4)cc(NCc4cccc(Cl)c4)nc23)C(=O)N1.
What is the InChIKey of 3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is HSPQJVKTQXMUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c22-15-3-1-2-12(6-15)10-23-17-9-18(25-16-4-5-16)28-20(26-17)14(11-24-28)7-13-8-19(29)27-21(13)30/h1-3,6-7,9,11,16,25H,4-5,8,10H2,(H,23,26)(H,27,29,30).
What are the key properties of 3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 422.88 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 67065634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).