(3E)-3-[[5-[1-(3-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C22H21ClN6O2 — CID 148922033

IUPAC(3E)-3-[[5-[1-(3-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN6O2/c1-12(13-3-2-4-16(23)8-13)25-18-10-19(26-17-5-6-17)29-21(27-18)15(11-24-29)7-14-9-20(30)28-22(14)31/h2-4,7-8,10-12,17,26H,5-6,9H2,1H3,(H,25,27)(H,28,30,31)/b14-7+
InChIKeyPKGKRVYVOICTON-VGOFMYFVSA-N
MW436.90 g/mol
LogP3.56
Rot. Bonds6

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

(3E)-3-[[5-[1-(3-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 148922033) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is (3E)-3-[[5-[1-(3-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-[1-(3-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID148922033
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Name(3E)-3-[[5-[1-(3-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN6O2/c1-12(13-3-2-4-16(23)8-13)25-18-10-19(26-17-5-6-17)29-21(27-18)15(11-24-29)7-14-9-20(30)28-22(14)31/h2-4,7-8,10-12,17,26H,5-6,9H2,1H3,(H,25,27)(H,28,30,31)/b14-7+
InChIKeyPKGKRVYVOICTON-VGOFMYFVSA-N
XLogP3.56
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.56
H-Bond Donors ≤ 53
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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Related Compounds

(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 158232649
3-[[5-[(3-chlorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065634
(3E)-3-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314243
(3E)-3-[[5-(3-chloroanilino)-7-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314885
(3E)-3-[[5-(2-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196436
(3E)-3-[[7-(cyclopropylamino)-5-(2-phenylpropyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196720
(3E)-3-[[5-(3-chloroanilino)-7-[[1-(2-hydroxypropanoyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314403
(3E)-3-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314501
(3E)-3-[[5-[(3-chloro-2-methylphenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58315146
tert-butyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 58313749
(3E)-3-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196433
(3E)-3-[[5-[(5-chloro-2-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196675

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-[1-(3-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-[1-(3-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 148922033) is (3E)-3-[[5-[1-(3-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-[1-(3-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-[1-(3-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CC(Nc1cc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1cccc(Cl)c1.
What is the InChIKey of (3E)-3-[[5-[1-(3-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is PKGKRVYVOICTON-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-12(13-3-2-4-16(23)8-13)25-18-10-19(26-17-5-6-17)29-21(27-18)15(11-24-29)7-14-9-20(30)28-22(14)31/h2-4,7-8,10-12,17,26H,5-6,9H2,1H3,(H,25,27)(H,28,30,31)/b14-7+.
What are the key properties of (3E)-3-[[5-[1-(3-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-[1-(3-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 436.90 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-[1-(3-chlorophenyl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 148922033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).