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

C21H16F3N5O3 — CID 58313943

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(OC(F)(F)F)c4)nc23)C(=O)N1
InChIInChI=1S/C21H16F3N5O3/c22-21(23,24)32-15-3-1-2-11(7-15)16-9-17(26-14-4-5-14)29-19(27-16)13(10-25-29)6-12-8-18(30)28-20(12)31/h1-3,6-7,9-10,14,26H,4-5,8H2,(H,28,30,31)/b12-6+
InChIKeyIHGOVCITPNHMER-WUXMJOGZSA-N
MW443.39 g/mol
LogP3.30
Rot. Bonds5

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

(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313943) has the molecular formula C21H16F3N5O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58313943
Molecular FormulaC21H16F3N5O3
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(OC(F)(F)F)c4)nc23)C(=O)N1
InChIInChI=1S/C21H16F3N5O3/c22-21(23,24)32-15-3-1-2-11(7-15)16-9-17(26-14-4-5-14)29-19(27-16)13(10-25-29)6-12-8-18(30)28-20(12)31/h1-3,6-7,9-10,14,26H,4-5,8H2,(H,28,30,31)/b12-6+
InChIKeyIHGOVCITPNHMER-WUXMJOGZSA-N
XLogP3.30
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.30
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]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58313943) is (3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]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]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(OC(F)(F)F)c4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is IHGOVCITPNHMER-WUXMJOGZSA-N. The full InChI is InChI=1S/C21H16F3N5O3/c22-21(23,24)32-15-3-1-2-11(7-15)16-9-17(26-14-4-5-14)29-19(27-16)13(10-25-29)6-12-8-18(30)28-20(12)31/h1-3,6-7,9-10,14,26H,4-5,8H2,(H,28,30,31)/b12-6+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 443.39 g/mol, XLogP of 3.30, 5 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]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).