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

C21H17ClFN5O2 — CID 58196544

IUPAC(3E)-3-[[5-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4ccc(F)c(Cl)c4)nc23)C(=O)N1
InChIInChI=1S/C21H17ClFN5O2/c22-16-6-11(1-4-17(16)23)5-15-9-18(25-14-2-3-14)28-20(26-15)13(10-24-28)7-12-8-19(29)27-21(12)30/h1,4,6-7,9-10,14,25H,2-3,5,8H2,(H,27,29,30)/b12-7+
InChIKeyGJPABQUWCQWTGL-KPKJPENVSA-N
MW425.85 g/mol
LogP3.12
Rot. Bonds5

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

(3E)-3-[[5-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196544) has the molecular formula C21H17ClFN5O2 and a molecular weight of 425.85 g/mol. Its IUPAC name is (3E)-3-[[5-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196544
Molecular FormulaC21H17ClFN5O2
Molecular Weight425.85 g/mol
Exact Mass425.11
IUPAC Name(3E)-3-[[5-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4ccc(F)c(Cl)c4)nc23)C(=O)N1
InChIInChI=1S/C21H17ClFN5O2/c22-16-6-11(1-4-17(16)23)5-15-9-18(25-14-2-3-14)28-20(26-15)13(10-24-28)7-12-8-19(29)27-21(12)30/h1,4,6-7,9-10,14,25H,2-3,5,8H2,(H,27,29,30)/b12-7+
InChIKeyGJPABQUWCQWTGL-KPKJPENVSA-N
XLogP3.12
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 53.12
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-[[5-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196544) is (3E)-3-[[5-[(3-chloro-4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4ccc(F)c(Cl)c4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[5-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is GJPABQUWCQWTGL-KPKJPENVSA-N. The full InChI is InChI=1S/C21H17ClFN5O2/c22-16-6-11(1-4-17(16)23)5-15-9-18(25-14-2-3-14)28-20(26-15)13(10-24-28)7-12-8-19(29)27-21(12)30/h1,4,6-7,9-10,14,25H,2-3,5,8H2,(H,27,29,30)/b12-7+.
What are the key properties of (3E)-3-[[5-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 425.85 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).