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

C22H20FN5O2 — CID 58196633

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCc1cc(Cc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)ccc1F
InChIInChI=1S/C22H20FN5O2/c1-12-6-13(2-5-18(12)23)7-17-10-19(25-16-3-4-16)28-21(26-17)15(11-24-28)8-14-9-20(29)27-22(14)30/h2,5-6,8,10-11,16,25H,3-4,7,9H2,1H3,(H,27,29,30)/b14-8+
InChIKeyBLJFXYKBVYJZGJ-RIYZIHGNSA-N
MW405.43 g/mol
LogP2.77
Rot. Bonds5

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

(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196633) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196633
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCc1cc(Cc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)ccc1F
InChIInChI=1S/C22H20FN5O2/c1-12-6-13(2-5-18(12)23)7-17-10-19(25-16-3-4-16)28-21(26-17)15(11-24-28)8-14-9-20(29)27-22(14)30/h2,5-6,8,10-11,16,25H,3-4,7,9H2,1H3,(H,27,29,30)/b14-8+
InChIKeyBLJFXYKBVYJZGJ-RIYZIHGNSA-N
XLogP2.77
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.77
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'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196633) is (3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is Cc1cc(Cc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)ccc1F.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is BLJFXYKBVYJZGJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-12-6-13(2-5-18(12)23)7-17-10-19(25-16-3-4-16)28-21(26-17)15(11-24-28)8-14-9-20(29)27-22(14)30/h2,5-6,8,10-11,16,25H,3-4,7,9H2,1H3,(H,27,29,30)/b14-8+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 405.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).