(3E)-3-[[2-[2-[2-(5-chlorothiophen-2-yl)phenyl]ethyl]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

About (3E)-3-[[2-[2-[2-(5-chlorothiophen-2-yl)phenyl]ethyl]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[2-[2-[2-(5-chlorothiophen-2-yl)phenyl]ethyl]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 159329274) has the molecular formula C25H21ClN6O2S and a molecular weight of 505.00 g/mol. Its IUPAC name is (3E)-3-[[2-[2-[2-(5-chlorothiophen-2-yl)phenyl]ethyl]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name	(3E)-3-[[2-[2-[2-(5-chlorothiophen-2-yl)phenyl]ethyl]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID	159329274
Molecular Formula	C25H21ClN6O2S
Molecular Weight	505.00 g/mol
Exact Mass	504.11
IUPAC Name	(3E)-3-[[2-[2-[2-(5-chlorothiophen-2-yl)phenyl]ethyl]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILES	O=C1C/C(=C\c2cnn3c(NC4CC4)nc(CCc4ccccc4-c4ccc(Cl)s4)nc23)C(=O)N1
InChI	InChI=1S/C25H21ClN6O2S/c26-20-9-8-19(35-20)18-4-2-1-3-14(18)5-10-21-29-23-16(11-15-12-22(33)31-24(15)34)13-27-32(23)25(30-21)28-17-6-7-17/h1-4,8-9,11,13,17H,5-7,10,12H2,(H,28,29,30)(H,31,33,34)/b15-11+
InChIKey	LETOXTDPVHHELU-RVDMUPIBSA-N
XLogP	4.30
TPSA	101.28 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.00
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-[2-[2-(5-chlorothiophen-2-yl)phenyl]ethyl]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[2-[2-[2-(5-chlorothiophen-2-yl)phenyl]ethyl]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 159329274) is (3E)-3-[[2-[2-[2-(5-chlorothiophen-2-yl)phenyl]ethyl]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[2-[2-[2-(5-chlorothiophen-2-yl)phenyl]ethyl]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[2-[2-[2-(5-chlorothiophen-2-yl)phenyl]ethyl]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(CCc4ccccc4-c4ccc(Cl)s4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[2-[2-[2-(5-chlorothiophen-2-yl)phenyl]ethyl]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is LETOXTDPVHHELU-RVDMUPIBSA-N. The full InChI is InChI=1S/C25H21ClN6O2S/c26-20-9-8-19(35-20)18-4-2-1-3-14(18)5-10-21-29-23-16(11-15-12-22(33)31-24(15)34)13-27-32(23)25(30-21)28-17-6-7-17/h1-4,8-9,11,13,17H,5-7,10,12H2,(H,28,29,30)(H,31,33,34)/b15-11+.

What are the key properties of (3E)-3-[[2-[2-[2-(5-chlorothiophen-2-yl)phenyl]ethyl]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[2-[2-[2-(5-chlorothiophen-2-yl)phenyl]ethyl]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 505.00 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[2-[2-[2-(5-chlorothiophen-2-yl)phenyl]ethyl]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 159329274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).