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

C21H19ClN6O2 — CID 58196387

IUPAC(3E)-3-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl
InChIInChI=1S/C21H19ClN6O2/c1-11-2-3-15(8-16(11)22)24-17-9-18(25-14-4-5-14)28-20(26-17)13(10-23-28)6-12-7-19(29)27-21(12)30/h2-3,6,8-10,14,25H,4-5,7H2,1H3,(H,24,26)(H,27,29,30)/b12-6+
InChIKeyAYIQPMNAPANXEA-WUXMJOGZSA-N
MW422.88 g/mol
LogP3.44
Rot. Bonds5

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

(3E)-3-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196387) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is (3E)-3-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196387
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name(3E)-3-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl
InChIInChI=1S/C21H19ClN6O2/c1-11-2-3-15(8-16(11)22)24-17-9-18(25-14-4-5-14)28-20(26-17)13(10-23-28)6-12-7-19(29)27-21(12)30/h2-3,6,8-10,14,25H,4-5,7H2,1H3,(H,24,26)(H,27,29,30)/b12-6+
InChIKeyAYIQPMNAPANXEA-WUXMJOGZSA-N
XLogP3.44
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196387) is (3E)-3-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is Cc1ccc(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl.
What is the InChIKey of (3E)-3-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is AYIQPMNAPANXEA-WUXMJOGZSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-11-2-3-15(8-16(11)22)24-17-9-18(25-14-4-5-14)28-20(26-17)13(10-23-28)6-12-7-19(29)27-21(12)30/h2-3,6,8-10,14,25H,4-5,7H2,1H3,(H,24,26)(H,27,29,30)/b12-6+.
What are the key properties of (3E)-3-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 422.88 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).