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

C20H18ClN7O3 — CID 58314048

IUPAC(3E)-3-[[2-(3-chloro-4-methoxyanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOc1ccc(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl
InChIInChI=1S/C20H18ClN7O3/c1-31-15-5-4-13(8-14(15)21)23-19-26-17-11(6-10-7-16(29)25-18(10)30)9-22-28(17)20(27-19)24-12-2-3-12/h4-6,8-9,12H,2-3,7H2,1H3,(H,25,29,30)(H2,23,24,26,27)/b10-6+
InChIKeyMFKRAKRKAZFMMH-UXBLZVDNSA-N
MW439.86 g/mol
LogP2.53
Rot. Bonds6

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

(3E)-3-[[2-(3-chloro-4-methoxyanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314048) has the molecular formula C20H18ClN7O3 and a molecular weight of 439.86 g/mol. Its IUPAC name is (3E)-3-[[2-(3-chloro-4-methoxyanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-(3-chloro-4-methoxyanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314048
Molecular FormulaC20H18ClN7O3
Molecular Weight439.86 g/mol
Exact Mass439.12
IUPAC Name(3E)-3-[[2-(3-chloro-4-methoxyanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOc1ccc(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl
InChIInChI=1S/C20H18ClN7O3/c1-31-15-5-4-13(8-14(15)21)23-19-26-17-11(6-10-7-16(29)25-18(10)30)9-22-28(17)20(27-19)24-12-2-3-12/h4-6,8-9,12H,2-3,7H2,1H3,(H,25,29,30)(H2,23,24,26,27)/b10-6+
InChIKeyMFKRAKRKAZFMMH-UXBLZVDNSA-N
XLogP2.53
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3E)-3-[[2-(3-chloro-4-methoxyanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

5-N-(2-chloro-4-methoxyphenyl)-6-methyl-7-N-pentan-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 54754515
N-(3-chloro-4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4573812
N-(3-chloro-4-methoxyphenyl)-1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 1069957
N-(3-chloro-4-methoxyphenyl)-1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 4531060
N-(3-chloro-4-methoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 1069956
N-(3-chloro-4-methoxyphenyl)-1-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 41476357
N-(3-chloro-4-methoxyphenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171342403
N-(3-chloro-4-methoxyphenyl)-7-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 171343112
6-N-[(1-aminocyclopropyl)methyl]-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414365
6-N-(2-aminoethyl)-4-N-(3-chloro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414679
N-(3-chloro-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4151656
N~4~-(3-chloro-4-methoxyphenyl)-N~6~-(3-methoxypropyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 16456490

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-(3-chloro-4-methoxyanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[2-(3-chloro-4-methoxyanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314048) is (3E)-3-[[2-(3-chloro-4-methoxyanilino)-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-(3-chloro-4-methoxyanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-(3-chloro-4-methoxyanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is COc1ccc(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1Cl.
What is the InChIKey of (3E)-3-[[2-(3-chloro-4-methoxyanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is MFKRAKRKAZFMMH-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H18ClN7O3/c1-31-15-5-4-13(8-14(15)21)23-19-26-17-11(6-10-7-16(29)25-18(10)30)9-22-28(17)20(27-19)24-12-2-3-12/h4-6,8-9,12H,2-3,7H2,1H3,(H,25,29,30)(H2,23,24,26,27)/b10-6+.
What are the key properties of (3E)-3-[[2-(3-chloro-4-methoxyanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-(3-chloro-4-methoxyanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 439.86 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-(3-chloro-4-methoxyanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).