(4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one

C23H29N7O — CID 135724076

About (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one

(4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one (PubChem CID 135724076) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one.

Molecular Properties

• Compound Name: (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
• PubChem CID: 135724076
• Molecular Formula: C23H29N7O
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.24
• IUPAC Name: (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one
• SMILES: Cc1[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c(C2CC2)c1CCCCNC1CCC1
• InChI: InChI=1S/C23H29N7O/c1-14-17(7-2-3-10-24-16-5-4-6-16)20(15-8-9-15)19(27-14)13-18-21(28-30-23(18)31)22-25-11-12-26-29-22/h11-13,15-16,24,27H,2-10H2,1H3,(H,30,31)/b18-13+
• InChIKey: KTQALQVLECSVMI-QGOAFFKASA-N
• XLogP: 2.77
• TPSA: 107.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?

The IUPAC name of (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one (CID 135724076) is (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one.

What is the SMILES notation for (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?

The canonical SMILES for (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2nccnn2)c(C2CC2)c1CCCCNC1CCC1.

What is the InChIKey of (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?

The InChIKey is KTQALQVLECSVMI-QGOAFFKASA-N. The full InChI is InChI=1S/C23H29N7O/c1-14-17(7-2-3-10-24-16-5-4-6-16)20(15-8-9-15)19(27-14)13-18-21(28-30-23(18)31)22-25-11-12-26-29-22/h11-13,15-16,24,27H,2-10H2,1H3,(H,30,31)/b18-13+.

What are the key properties of (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one?

(4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one has a molecular weight of 419.53 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-(1,2,4-triazin-3-yl)-1H-pyrazol-5-one is sourced from PubChem (CID 135724076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).