N-[3-cyclopropyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-3-methylsulfanylbutanamide

C18H25FN4OS — CID 129156254

About N-[3-cyclopropyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-3-methylsulfanylbutanamide

N-[3-cyclopropyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-3-methylsulfanylbutanamide (PubChem CID 129156254) has the molecular formula C18H25FN4OS and a molecular weight of 364.49 g/mol. Its IUPAC name is N-[3-cyclopropyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-3-methylsulfanylbutanamide.

Molecular Properties

• Compound Name: N-[3-cyclopropyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-3-methylsulfanylbutanamide
• PubChem CID: 129156254
• Molecular Formula: C18H25FN4OS
• Molecular Weight: 364.49 g/mol
• Exact Mass: 364.17
• IUPAC Name: N-[3-cyclopropyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-3-methylsulfanylbutanamide
• SMILES: C=N/C=C(F)\C=C(/C)n1cc(N(C)C(=O)CC(C)SC)c(C2CC2)n1
• InChI: InChI=1S/C18H25FN4OS/c1-12(8-15(19)10-20-3)23-11-16(18(21-23)14-6-7-14)22(4)17(24)9-13(2)25-5/h8,10-11,13-14H,3,6-7,9H2,1-2,4-5H3/b12-8+,15-10+
• InChIKey: GUGYXHFQKXQPOS-AMHPPWGGSA-N
• XLogP: 4.24
• TPSA: 50.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.49
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopropyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-3-methylsulfanylbutanamide?

The IUPAC name of N-[3-cyclopropyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-3-methylsulfanylbutanamide (CID 129156254) is N-[3-cyclopropyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-3-methylsulfanylbutanamide.

What is the SMILES notation for N-[3-cyclopropyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-3-methylsulfanylbutanamide?

The canonical SMILES for N-[3-cyclopropyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-3-methylsulfanylbutanamide is C=N/C=C(F)\C=C(/C)n1cc(N(C)C(=O)CC(C)SC)c(C2CC2)n1.

What is the InChIKey of N-[3-cyclopropyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-3-methylsulfanylbutanamide?

The InChIKey is GUGYXHFQKXQPOS-AMHPPWGGSA-N. The full InChI is InChI=1S/C18H25FN4OS/c1-12(8-15(19)10-20-3)23-11-16(18(21-23)14-6-7-14)22(4)17(24)9-13(2)25-5/h8,10-11,13-14H,3,6-7,9H2,1-2,4-5H3/b12-8+,15-10+.

What are the key properties of N-[3-cyclopropyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-3-methylsulfanylbutanamide?

N-[3-cyclopropyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-3-methylsulfanylbutanamide has a molecular weight of 364.49 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyclopropyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-3-methylsulfanylbutanamide is sourced from PubChem (CID 129156254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).