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

C20H17ClN6O3 — CID 67052240

IUPAC3-[[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1CC(=Cc2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4O)nc23)C(=O)N1
InChIInChI=1S/C20H17ClN6O3/c21-12-1-4-15(28)14(7-12)24-16-8-17(23-13-2-3-13)27-19(25-16)11(9-22-27)5-10-6-18(29)26-20(10)30/h1,4-5,7-9,13,23,28H,2-3,6H2,(H,24,25)(H,26,29,30)
InChIKeySKYVKGSDPBGEFB-UHFFFAOYSA-N
MW424.85 g/mol
LogP2.84
Rot. Bonds5

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

3-[[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 67052240) has the molecular formula C20H17ClN6O3 and a molecular weight of 424.85 g/mol. Its IUPAC name is 3-[[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID67052240
Molecular FormulaC20H17ClN6O3
Molecular Weight424.85 g/mol
Exact Mass424.11
IUPAC Name3-[[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1CC(=Cc2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4O)nc23)C(=O)N1
InChIInChI=1S/C20H17ClN6O3/c21-12-1-4-15(28)14(7-12)24-16-8-17(23-13-2-3-13)27-19(25-16)11(9-22-27)5-10-6-18(29)26-20(10)30/h1,4-5,7-9,13,23,28H,2-3,6H2,(H,24,25)(H,26,29,30)
InChIKeySKYVKGSDPBGEFB-UHFFFAOYSA-N
XLogP2.84
TPSA120.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 67052240) is 3-[[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1CC(=Cc2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4O)nc23)C(=O)N1.
What is the InChIKey of 3-[[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is SKYVKGSDPBGEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O3/c21-12-1-4-15(28)14(7-12)24-16-8-17(23-13-2-3-13)27-19(25-16)11(9-22-27)5-10-6-18(29)26-20(10)30/h1,4-5,7-9,13,23,28H,2-3,6H2,(H,24,25)(H,26,29,30).
What are the key properties of 3-[[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
3-[[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 424.85 g/mol, XLogP of 2.84, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 67052240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).