3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-N-[3-methyl-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]propanamide

C19H26F2N4OS — CID 126685120

About 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-N-[3-methyl-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]propanamide

3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-N-[3-methyl-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]propanamide (PubChem CID 126685120) has the molecular formula C19H26F2N4OS and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-N-[3-methyl-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-N-[3-methyl-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]propanamide
• PubChem CID: 126685120
• Molecular Formula: C19H26F2N4OS
• Molecular Weight: 396.51 g/mol
• Exact Mass: 396.18
• IUPAC Name: 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-N-[3-methyl-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]propanamide
• SMILES: C=N/C=C\C=C(/C)n1cc(N(CC)C(=O)CCSCC2CC2(F)F)c(C)n1
• InChI: InChI=1S/C19H26F2N4OS/c1-5-24(18(26)8-10-27-13-16-11-19(16,20)21)17-12-25(23-15(17)3)14(2)7-6-9-22-4/h6-7,9,12,16H,4-5,8,10-11,13H2,1-3H3/b9-6-,14-7+
• InChIKey: CYVFVYUHANNYJP-WLZNRRLWSA-N
• XLogP: 4.40
• TPSA: 50.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.51
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-N-[3-methyl-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]propanamide?

The IUPAC name of 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-N-[3-methyl-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]propanamide (CID 126685120) is 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-N-[3-methyl-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]propanamide.

What is the SMILES notation for 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-N-[3-methyl-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]propanamide?

The canonical SMILES for 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-N-[3-methyl-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]propanamide is C=N/C=C\C=C(/C)n1cc(N(CC)C(=O)CCSCC2CC2(F)F)c(C)n1.

What is the InChIKey of 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-N-[3-methyl-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]propanamide?

The InChIKey is CYVFVYUHANNYJP-WLZNRRLWSA-N. The full InChI is InChI=1S/C19H26F2N4OS/c1-5-24(18(26)8-10-27-13-16-11-19(16,20)21)17-12-25(23-15(17)3)14(2)7-6-9-22-4/h6-7,9,12,16H,4-5,8,10-11,13H2,1-3H3/b9-6-,14-7+.

What are the key properties of 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-N-[3-methyl-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]propanamide?

3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-N-[3-methyl-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]propanamide has a molecular weight of 396.51 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethyl-N-[3-methyl-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 126685120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).