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

C21H19ClN6O2 — CID 58196799

IUPAC(3E)-3-[[5-[(2-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccccc4Cl)nc23)C(=O)N1
InChIInChI=1S/C21H19ClN6O2/c22-16-4-2-1-3-12(16)10-23-17-9-18(25-15-5-6-15)28-20(26-17)14(11-24-28)7-13-8-19(29)27-21(13)30/h1-4,7,9,11,15,25H,5-6,8,10H2,(H,23,26)(H,27,29,30)/b13-7+
InChIKeyXJNKMJAJRHRHFW-NTUHNPAUSA-N
MW422.88 g/mol
LogP3.00
Rot. Bonds6

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

(3E)-3-[[5-[(2-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196799) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is (3E)-3-[[5-[(2-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-[(2-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196799
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name(3E)-3-[[5-[(2-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccccc4Cl)nc23)C(=O)N1
InChIInChI=1S/C21H19ClN6O2/c22-16-4-2-1-3-12(16)10-23-17-9-18(25-15-5-6-15)28-20(26-17)14(11-24-28)7-13-8-19(29)27-21(13)30/h1-4,7,9,11,15,25H,5-6,8,10H2,(H,23,26)(H,27,29,30)/b13-7+
InChIKeyXJNKMJAJRHRHFW-NTUHNPAUSA-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 (3E)-3-[[5-[(2-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-[(2-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196799) is (3E)-3-[[5-[(2-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-[(2-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-[(2-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccccc4Cl)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[5-[(2-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is XJNKMJAJRHRHFW-NTUHNPAUSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c22-16-4-2-1-3-12(16)10-23-17-9-18(25-15-5-6-15)28-20(26-17)14(11-24-28)7-13-8-19(29)27-21(13)30/h1-4,7,9,11,15,25H,5-6,8,10H2,(H,23,26)(H,27,29,30)/b13-7+.
What are the key properties of (3E)-3-[[5-[(2-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-[(2-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 (3E)-3-[[5-[(2-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).