(3E)-3-[[2-[[1-(3-chlorophenyl)cyclopropyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C22H20ClN7O2 — CID 58314335

IUPAC(3E)-3-[[2-[[1-(3-chlorophenyl)cyclopropyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4(c5cccc(Cl)c5)CC4)nc23)C(=O)N1
InChIInChI=1S/C22H20ClN7O2/c23-15-3-1-2-14(10-15)22(6-7-22)29-20-27-18-13(8-12-9-17(31)26-19(12)32)11-24-30(18)21(28-20)25-16-4-5-16/h1-3,8,10-11,16H,4-7,9H2,(H,26,31,32)(H2,25,27,28,29)/b12-8+
InChIKeyWPTZWPLYKGYGAD-XYOKQWHBSA-N
MW449.90 g/mol
LogP2.88
Rot. Bonds6

About (3E)-3-[[2-[[1-(3-chlorophenyl)cyclopropyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[2-[[1-(3-chlorophenyl)cyclopropyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314335) has the molecular formula C22H20ClN7O2 and a molecular weight of 449.90 g/mol. Its IUPAC name is (3E)-3-[[2-[[1-(3-chlorophenyl)cyclopropyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-[[1-(3-chlorophenyl)cyclopropyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314335
Molecular FormulaC22H20ClN7O2
Molecular Weight449.90 g/mol
Exact Mass449.14
IUPAC Name(3E)-3-[[2-[[1-(3-chlorophenyl)cyclopropyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4(c5cccc(Cl)c5)CC4)nc23)C(=O)N1
InChIInChI=1S/C22H20ClN7O2/c23-15-3-1-2-14(10-15)22(6-7-22)29-20-27-18-13(8-12-9-17(31)26-19(12)32)11-24-30(18)21(28-20)25-16-4-5-16/h1-3,8,10-11,16H,4-7,9H2,(H,26,31,32)(H2,25,27,28,29)/b12-8+
InChIKeyWPTZWPLYKGYGAD-XYOKQWHBSA-N
XLogP2.88
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4109354
6-[(3-chlorophenyl)methyl]-N-cyclopentyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4109356
6-[(3-chlorophenyl)methyl]-5,7-dimethyl-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4109359
6-[(3-chlorophenyl)methyl]-N-cyclopropyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4109527
3-chloro-N-(1-pyrazolo[1,5-a]pyrimidin-7-ylpyrrolidin-3-yl)benzamide
CID 134799445
2-(3-chlorophenyl)-N-(1-pyrazolo[1,5-a]pyrimidin-7-ylpyrrolidin-3-yl)acetamide
CID 134799717
(3E)-3-[[7-(cyclopropylamino)-5-[(2,3-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196440
(3E)-3-[[5-(2-chloro-4-fluoro-5-methylanilino)-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196446
(3E)-3-[[7-(cyclopropylamino)-5-[(2,4-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196449
(3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196450
(3E)-3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196475
(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196484

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-[[1-(3-chlorophenyl)cyclopropyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[2-[[1-(3-chlorophenyl)cyclopropyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314335) is (3E)-3-[[2-[[1-(3-chlorophenyl)cyclopropyl]amino]-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-[[1-(3-chlorophenyl)cyclopropyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-[[1-(3-chlorophenyl)cyclopropyl]amino]-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(NC4(c5cccc(Cl)c5)CC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[2-[[1-(3-chlorophenyl)cyclopropyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is WPTZWPLYKGYGAD-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H20ClN7O2/c23-15-3-1-2-14(10-15)22(6-7-22)29-20-27-18-13(8-12-9-17(31)26-19(12)32)11-24-30(18)21(28-20)25-16-4-5-16/h1-3,8,10-11,16H,4-7,9H2,(H,26,31,32)(H2,25,27,28,29)/b12-8+.
What are the key properties of (3E)-3-[[2-[[1-(3-chlorophenyl)cyclopropyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-[[1-(3-chlorophenyl)cyclopropyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 449.90 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-[[1-(3-chlorophenyl)cyclopropyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).