(3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C22H19ClFN5O2 — CID 58196802

IUPAC(3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCc1cc(Cc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c(Cl)cc1F
InChIInChI=1S/C22H19ClFN5O2/c1-11-4-12(17(23)9-18(11)24)6-16-8-19(26-15-2-3-15)29-21(27-16)14(10-25-29)5-13-7-20(30)28-22(13)31/h4-5,8-10,15,26H,2-3,6-7H2,1H3,(H,28,30,31)/b13-5+
InChIKeyWEJJZQSEKGRZDA-WLRTZDKTSA-N
MW439.88 g/mol
LogP3.43
Rot. Bonds5

About (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196802) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196802
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC Name(3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCc1cc(Cc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c(Cl)cc1F
InChIInChI=1S/C22H19ClFN5O2/c1-11-4-12(17(23)9-18(11)24)6-16-8-19(26-15-2-3-15)29-21(27-16)14(10-25-29)5-13-7-20(30)28-22(13)31/h4-5,8-10,15,26H,2-3,6-7H2,1H3,(H,28,30,31)/b13-5+
InChIKeyWEJJZQSEKGRZDA-WLRTZDKTSA-N
XLogP3.43
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 53.43
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'}

Analyze (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-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 (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196802) is (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is Cc1cc(Cc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c(Cl)cc1F.
What is the InChIKey of (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is WEJJZQSEKGRZDA-WLRTZDKTSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c1-11-4-12(17(23)9-18(11)24)6-16-8-19(26-15-2-3-15)29-21(27-16)14(10-25-29)5-13-7-20(30)28-22(13)31/h4-5,8-10,15,26H,2-3,6-7H2,1H3,(H,28,30,31)/b13-5+.
What are the key properties of (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 439.88 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-[(2-chloro-4-fluoro-5-methylphenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).