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

C21H20ClN7O2 — CID 58314828

IUPAC(3E)-3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESC[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN7O2/c1-11(12-2-4-15(22)5-3-12)24-20-27-18-14(8-13-9-17(30)26-19(13)31)10-23-29(18)21(28-20)25-16-6-7-16/h2-5,8,10-11,16H,6-7,9H2,1H3,(H,26,30,31)(H2,24,25,27,28)/b13-8+/t11-/m0/s1
InChIKeyIHKMTEPOTDBSHW-ZWSXMNCCSA-N
MW437.89 g/mol
LogP2.95
Rot. Bonds6

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

(3E)-3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314828) has the molecular formula C21H20ClN7O2 and a molecular weight of 437.89 g/mol. Its IUPAC name is (3E)-3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]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-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314828
Molecular FormulaC21H20ClN7O2
Molecular Weight437.89 g/mol
Exact Mass437.14
IUPAC Name(3E)-3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESC[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN7O2/c1-11(12-2-4-15(22)5-3-12)24-20-27-18-14(8-13-9-17(30)26-19(13)31)10-23-29(18)21(28-20)25-16-6-7-16/h2-5,8,10-11,16H,6-7,9H2,1H3,(H,26,30,31)(H2,24,25,27,28)/b13-8+/t11-/m0/s1
InChIKeyIHKMTEPOTDBSHW-ZWSXMNCCSA-N
XLogP2.95
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 52.95
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-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-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

(3E)-3-[[4-(cyclopropylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196536
(3E)-3-[[4-(cyclopropylamino)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58315153
3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 67051493
(3E)-3-[[4-(cyclopropylamino)-2-(1-pyridin-4-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314968
(3E)-3-[[4-(cyclopropylamino)-2-(2-methylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314961
2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetic acid
CID 58314492
2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile
CID 67065680
(3E)-3-[[2-[(4-chlorophenyl)methyl-methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314586
3-[[4-(2-methoxyethylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 76721979
(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
4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carbonitrile
CID 58314676
(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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]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-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314828) is (3E)-3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]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-[[(1S)-1-(4-chlorophenyl)ethyl]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-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccc(Cl)cc1.
What is the InChIKey of (3E)-3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is IHKMTEPOTDBSHW-ZWSXMNCCSA-N. The full InChI is InChI=1S/C21H20ClN7O2/c1-11(12-2-4-15(22)5-3-12)24-20-27-18-14(8-13-9-17(30)26-19(13)31)10-23-29(18)21(28-20)25-16-6-7-16/h2-5,8,10-11,16H,6-7,9H2,1H3,(H,26,30,31)(H2,24,25,27,28)/b13-8+/t11-/m0/s1.
What are the key properties of (3E)-3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 437.89 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).