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

C21H17F2N5O2 — CID 58196654

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4cccc(F)c4F)nc23)C(=O)N1
InChIInChI=1S/C21H17F2N5O2/c22-16-3-1-2-11(19(16)23)7-15-9-17(25-14-4-5-14)28-20(26-15)13(10-24-28)6-12-8-18(29)27-21(12)30/h1-3,6,9-10,14,25H,4-5,7-8H2,(H,27,29,30)/b12-6+
InChIKeyCZRJVYLQPWVAPJ-WUXMJOGZSA-N
MW409.40 g/mol
LogP2.60
Rot. Bonds5

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

(3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196654) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196654
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4cccc(F)c4F)nc23)C(=O)N1
InChIInChI=1S/C21H17F2N5O2/c22-16-3-1-2-11(19(16)23)7-15-9-17(25-14-4-5-14)28-20(26-15)13(10-24-28)6-12-8-18(29)27-21(12)30/h1-3,6,9-10,14,25H,4-5,7-8H2,(H,27,29,30)/b12-6+
InChIKeyCZRJVYLQPWVAPJ-WUXMJOGZSA-N
XLogP2.60
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.60
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-[(2,3-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196654) is (3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4cccc(F)c4F)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is CZRJVYLQPWVAPJ-WUXMJOGZSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c22-16-3-1-2-11(19(16)23)7-15-9-17(25-14-4-5-14)28-20(26-15)13(10-24-28)6-12-8-18(29)27-21(12)30/h1-3,6,9-10,14,25H,4-5,7-8H2,(H,27,29,30)/b12-6+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 409.40 g/mol, XLogP of 2.60, 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-[(2,3-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).