(E)-4-[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-formylbut-3-enamide

C20H19ClN6O3 — CID 88965865

IUPAC(E)-4-[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-formylbut-3-enamide
SMILESNC(=O)C/C(C=O)=C\c1cnn2c(NC3CC3)cc(Nc3cc(Cl)ccc3O)nc12
InChIInChI=1S/C20H19ClN6O3/c21-13-1-4-16(29)15(7-13)25-18-8-19(24-14-2-3-14)27-20(26-18)12(9-23-27)5-11(10-28)6-17(22)30/h1,4-5,7-10,14,24,29H,2-3,6H2,(H2,22,30)(H,25,26)/b11-5+
InChIKeyRFLRNVTYBJBWHN-VZUCSPMQSA-N
MW426.86 g/mol
LogP2.86
Rot. Bonds8

About (E)-4-[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-formylbut-3-enamide

(E)-4-[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-formylbut-3-enamide (PubChem CID 88965865) has the molecular formula C20H19ClN6O3 and a molecular weight of 426.86 g/mol. Its IUPAC name is (E)-4-[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-formylbut-3-enamide.

Molecular Properties

Compound Name(E)-4-[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-formylbut-3-enamide
PubChem CID88965865
Molecular FormulaC20H19ClN6O3
Molecular Weight426.86 g/mol
Exact Mass426.12
IUPAC Name(E)-4-[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-formylbut-3-enamide
SMILESNC(=O)C/C(C=O)=C\c1cnn2c(NC3CC3)cc(Nc3cc(Cl)ccc3O)nc12
InChIInChI=1S/C20H19ClN6O3/c21-13-1-4-16(29)15(7-13)25-18-8-19(24-14-2-3-14)27-20(26-18)12(9-23-27)5-11(10-28)6-17(22)30/h1,4-5,7-10,14,24,29H,2-3,6H2,(H2,22,30)(H,25,26)/b11-5+
InChIKeyRFLRNVTYBJBWHN-VZUCSPMQSA-N
XLogP2.86
TPSA134.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-4-[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-formylbut-3-enamide 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 (E)-4-[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-formylbut-3-enamide?
The IUPAC name of (E)-4-[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-formylbut-3-enamide (CID 88965865) is (E)-4-[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-formylbut-3-enamide.
What is the SMILES notation for (E)-4-[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-formylbut-3-enamide?
The canonical SMILES for (E)-4-[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-formylbut-3-enamide is NC(=O)C/C(C=O)=C\c1cnn2c(NC3CC3)cc(Nc3cc(Cl)ccc3O)nc12.
What is the InChIKey of (E)-4-[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-formylbut-3-enamide?
The InChIKey is RFLRNVTYBJBWHN-VZUCSPMQSA-N. The full InChI is InChI=1S/C20H19ClN6O3/c21-13-1-4-16(29)15(7-13)25-18-8-19(24-14-2-3-14)27-20(26-18)12(9-23-27)5-11(10-28)6-17(22)30/h1,4-5,7-10,14,24,29H,2-3,6H2,(H2,22,30)(H,25,26)/b11-5+.
What are the key properties of (E)-4-[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-formylbut-3-enamide?
(E)-4-[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-formylbut-3-enamide has a molecular weight of 426.86 g/mol, XLogP of 2.86, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-(5-chloro-2-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-3-formylbut-3-enamide is sourced from PubChem (CID 88965865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).