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

C21H18FN5O2 — CID 58196756

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4cccc(F)c4)nc23)C(=O)N1
InChIInChI=1S/C21H18FN5O2/c22-15-3-1-2-12(6-15)7-17-10-18(24-16-4-5-16)27-20(25-17)14(11-23-27)8-13-9-19(28)26-21(13)29/h1-3,6,8,10-11,16,24H,4-5,7,9H2,(H,26,28,29)/b13-8+
InChIKeyBMSYFUIZQFVJQN-MDWZMJQESA-N
MW391.41 g/mol
LogP2.46
Rot. Bonds5

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

(3E)-3-[[7-(cyclopropylamino)-5-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196756) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196756
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4cccc(F)c4)nc23)C(=O)N1
InChIInChI=1S/C21H18FN5O2/c22-15-3-1-2-12(6-15)7-17-10-18(24-16-4-5-16)27-20(25-17)14(11-23-27)8-13-9-19(28)26-21(13)29/h1-3,6,8,10-11,16,24H,4-5,7,9H2,(H,26,28,29)/b13-8+
InChIKeyBMSYFUIZQFVJQN-MDWZMJQESA-N
XLogP2.46
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.46
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-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196756) is (3E)-3-[[7-(cyclopropylamino)-5-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4cccc(F)c4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is BMSYFUIZQFVJQN-MDWZMJQESA-N. The full InChI is InChI=1S/C21H18FN5O2/c22-15-3-1-2-12(6-15)7-17-10-18(24-16-4-5-16)27-20(25-17)14(11-23-27)8-13-9-19(28)26-21(13)29/h1-3,6,8,10-11,16,24H,4-5,7,9H2,(H,26,28,29)/b13-8+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 391.41 g/mol, XLogP of 2.46, 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-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).