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

C22H18F3N5O3 — CID 58196685

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4cccc(OC(F)(F)F)c4)nc23)C(=O)N1
InChIInChI=1S/C22H18F3N5O3/c23-22(24,25)33-17-3-1-2-12(7-17)6-16-10-18(27-15-4-5-15)30-20(28-16)14(11-26-30)8-13-9-19(31)29-21(13)32/h1-3,7-8,10-11,15,27H,4-6,9H2,(H,29,31,32)/b13-8+
InChIKeyGMGGFNKKAXGIMF-MDWZMJQESA-N
MW457.41 g/mol
LogP3.22
Rot. Bonds6

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

(3E)-3-[[7-(cyclopropylamino)-5-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196685) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196685
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4cccc(OC(F)(F)F)c4)nc23)C(=O)N1
InChIInChI=1S/C22H18F3N5O3/c23-22(24,25)33-17-3-1-2-12(7-17)6-16-10-18(27-15-4-5-15)30-20(28-16)14(11-26-30)8-13-9-19(31)29-21(13)32/h1-3,7-8,10-11,15,27H,4-6,9H2,(H,29,31,32)/b13-8+
InChIKeyGMGGFNKKAXGIMF-MDWZMJQESA-N
XLogP3.22
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
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-[[7-(cyclopropylamino)-5-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196685) is (3E)-3-[[7-(cyclopropylamino)-5-[[3-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4cccc(OC(F)(F)F)c4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is GMGGFNKKAXGIMF-MDWZMJQESA-N. The full InChI is InChI=1S/C22H18F3N5O3/c23-22(24,25)33-17-3-1-2-12(7-17)6-16-10-18(27-15-4-5-15)30-20(28-16)14(11-26-30)8-13-9-19(31)29-21(13)32/h1-3,7-8,10-11,15,27H,4-6,9H2,(H,29,31,32)/b13-8+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 457.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).