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

C24H30N6O — CID 135724020

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

(4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one (PubChem CID 135724020) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-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-pyrimidin-5-yl-1H-pyrazol-5-one
• PubChem CID: 135724020
• Molecular Formula: C24H30N6O
• Molecular Weight: 418.55 g/mol
• Exact Mass: 418.25
• IUPAC Name: (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
• SMILES: Cc1[nH]c(/C=C2/C(=O)NN=C2c2cncnc2)c(C2CC2)c1CCCCNC1CCC1
• InChI: InChI=1S/C24H30N6O/c1-15-19(7-2-3-10-27-18-5-4-6-18)22(16-8-9-16)21(28-15)11-20-23(29-30-24(20)31)17-12-25-14-26-13-17/h11-14,16,18,27-28H,2-10H2,1H3,(H,30,31)/b20-11+
• InChIKey: OZXHWBBKYRUWJF-RGVLZGJSSA-N
• XLogP: 3.37
• TPSA: 95.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.55
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-pyrimidin-5-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-pyrimidin-5-yl-1H-pyrazol-5-one (CID 135724020) is (4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-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-pyrimidin-5-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-pyrimidin-5-yl-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2cncnc2)c(C2CC2)c1CCCCNC1CCC1.

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

The InChIKey is OZXHWBBKYRUWJF-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H30N6O/c1-15-19(7-2-3-10-27-18-5-4-6-18)22(16-8-9-16)21(28-15)11-20-23(29-30-24(20)31)17-12-25-14-26-13-17/h11-14,16,18,27-28H,2-10H2,1H3,(H,30,31)/b20-11+.

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

(4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one has a molecular weight of 418.55 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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-pyrimidin-5-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135724020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).