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

C17H23FN4OS — CID 137379869

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

N-[3-ethyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide (PubChem CID 137379869) has the molecular formula C17H23FN4OS and a molecular weight of 350.46 g/mol. Its IUPAC name is N-[3-ethyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-ethyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide
• PubChem CID: 137379869
• Molecular Formula: C17H23FN4OS
• Molecular Weight: 350.46 g/mol
• Exact Mass: 350.16
• IUPAC Name: N-[3-ethyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide
• SMILES: C=N/C=C(F)\C=C(/C)n1cc(N(C)C(=O)C2CC2SC)c(CC)n1
• InChI: InChI=1S/C17H23FN4OS/c1-6-14-15(21(4)17(23)13-8-16(13)24-5)10-22(20-14)11(2)7-12(18)9-19-3/h7,9-10,13,16H,3,6,8H2,1-2,4-5H3/b11-7+,12-9+
• InChIKey: RJESUXLYOSZJAC-HNWKWBPYSA-N
• XLogP: 3.53
• TPSA: 50.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.46
LogP ≤ 5	3.53
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-ethyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide?

The IUPAC name of N-[3-ethyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide (CID 137379869) is N-[3-ethyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide.

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

The canonical SMILES for N-[3-ethyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide is C=N/C=C(F)\C=C(/C)n1cc(N(C)C(=O)C2CC2SC)c(CC)n1.

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

The InChIKey is RJESUXLYOSZJAC-HNWKWBPYSA-N. The full InChI is InChI=1S/C17H23FN4OS/c1-6-14-15(21(4)17(23)13-8-16(13)24-5)10-22(20-14)11(2)7-12(18)9-19-3/h7,9-10,13,16H,3,6,8H2,1-2,4-5H3/b11-7+,12-9+.

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

N-[3-ethyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide has a molecular weight of 350.46 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-ethyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide is sourced from PubChem (CID 137379869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).