(3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C23H22ClN5O3 — CID 58196846

IUPAC(3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOc1cccc(Nc2cc(CCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1Cl
InChIInChI=1S/C23H22ClN5O3/c1-32-18-4-2-3-17(21(18)24)26-19-11-16(8-7-13-5-6-13)29-22(27-19)15(12-25-29)9-14-10-20(30)28-23(14)31/h2-4,9,11-13H,5-8,10H2,1H3,(H,26,27)(H,28,30,31)/b14-9+
InChIKeyVXPMIRQMPSTTQG-NTEUORMPSA-N
MW451.91 g/mol
LogP3.91
Rot. Bonds7

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

(3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196846) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196846
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC Name(3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOc1cccc(Nc2cc(CCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1Cl
InChIInChI=1S/C23H22ClN5O3/c1-32-18-4-2-3-17(21(18)24)26-19-11-16(8-7-13-5-6-13)29-22(27-19)15(12-25-29)9-14-10-20(30)28-23(14)31/h2-4,9,11-13H,5-8,10H2,1H3,(H,26,27)(H,28,30,31)/b14-9+
InChIKeyVXPMIRQMPSTTQG-NTEUORMPSA-N
XLogP3.91
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.91
H-Bond Donors ≤ 52
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-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196846) is (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is COc1cccc(Nc2cc(CCC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1Cl.
What is the InChIKey of (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is VXPMIRQMPSTTQG-NTEUORMPSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c1-32-18-4-2-3-17(21(18)24)26-19-11-16(8-7-13-5-6-13)29-22(27-19)15(12-25-29)9-14-10-20(30)28-23(14)31/h2-4,9,11-13H,5-8,10H2,1H3,(H,26,27)(H,28,30,31)/b14-9+.
What are the key properties of (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 451.91 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(2-chloro-3-methoxyanilino)-7-(2-cyclopropylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).