(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C25H28ClN7O2 — CID 58314250

IUPAC(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(C)N1CCC(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)CC1
InChIInChI=1S/C25H28ClN7O2/c1-15(2)32-8-6-19(7-9-32)29-22-13-21(28-20-5-3-4-18(26)12-20)30-24-17(14-27-33(22)24)10-16-11-23(34)31-25(16)35/h3-5,10,12-15,19,29H,6-9,11H2,1-2H3,(H,28,30)(H,31,34,35)/b16-10+
InChIKeyJDIAPWRASWVDPT-MHWRWJLKSA-N
MW494.00 g/mol
LogP3.84
Rot. Bonds6

About (3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314250) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is (3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314250
Molecular FormulaC25H28ClN7O2
Molecular Weight494.00 g/mol
Exact Mass493.20
IUPAC Name(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(C)N1CCC(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)CC1
InChIInChI=1S/C25H28ClN7O2/c1-15(2)32-8-6-19(7-9-32)29-22-13-21(28-20-5-3-4-18(26)12-20)30-24-17(14-27-33(22)24)10-16-11-23(34)31-25(16)35/h3-5,10,12-15,19,29H,6-9,11H2,1-2H3,(H,28,30)(H,31,34,35)/b16-10+
InChIKeyJDIAPWRASWVDPT-MHWRWJLKSA-N
XLogP3.84
TPSA103.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 53.84
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'}

Analyze (3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3-Chlorophenyl)-3-Methyl-1h-Pyrazol-5-Yl]pyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 70496411
5-amino-N-(1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063334
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-5-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063487
5-amino-N-[2-(2,5-dichlorophenyl)pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063089
5-amino-N-[2-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063103
N-[2-(3-chlorophenyl)-5-methyl-1H-pyrazol-2-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135566776
2-chloro-6-(cyclopropylamino)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
CID 165368559
2-chloro-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-piperidin-1-ylpyridine-4-carboxamide
CID 165414873
2-chloro-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-pyrrolidin-1-ylpyridine-4-carboxamide
CID 165414893
2-chloro-6-(dimethylamino)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
CID 165414906
2-chloro-6-(methylamino)-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
CID 165414921
2,6-dichloro-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide
CID 165414980

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314250) is (3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CC(C)N1CCC(Nc2cc(Nc3cccc(Cl)c3)nc3c(/C=C4\CC(=O)NC4=O)cnn23)CC1.
What is the InChIKey of (3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is JDIAPWRASWVDPT-MHWRWJLKSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-15(2)32-8-6-19(7-9-32)29-22-13-21(28-20-5-3-4-18(26)12-20)30-24-17(14-27-33(22)24)10-16-11-23(34)31-25(16)35/h3-5,10,12-15,19,29H,6-9,11H2,1-2H3,(H,28,30)(H,31,34,35)/b16-10+.
What are the key properties of (3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 494.00 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(3-chloroanilino)-7-[(1-propan-2-ylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).