4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid

C20H23N7O4 — CID 58314112

About 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid

4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 58314112) has the molecular formula C20H23N7O4 and a molecular weight of 425.45 g/mol. Its IUPAC name is 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 58314112
• Molecular Formula: C20H23N7O4
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.18
• IUPAC Name: 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(C(=O)O)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C20H23N7O4/c28-15-8-11(17(29)24-15)7-12-9-21-27-16(12)25-19(26-20(27)23-14-5-6-14)22-13-3-1-10(2-4-13)18(30)31/h7,9-10,13-14H,1-6,8H2,(H,30,31)(H,24,28,29)(H2,22,23,25,26)/b11-7+
• InChIKey: BGQRECPJZNLWST-YRNVUSSQSA-N
• XLogP: 1.18
• TPSA: 150.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid (CID 58314112) is 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(C(=O)O)CC4)nc23)C(=O)N1.

What is the InChIKey of 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is BGQRECPJZNLWST-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H23N7O4/c28-15-8-11(17(29)24-15)7-12-9-21-27-16(12)25-19(26-20(27)23-14-5-6-14)22-13-3-1-10(2-4-13)18(30)31/h7,9-10,13-14H,1-6,8H2,(H,30,31)(H,24,28,29)(H2,22,23,25,26)/b11-7+.

What are the key properties of 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid?

4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 425.45 g/mol, XLogP of 1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58314112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).