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

C17H25FN4OS — CID 126685063

IUPACN-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide
SMILESC=N/C=C(F)\C=C(/C)n1cc(N(CC)C(=O)C(C)CSC)c(C)n1
InChIInChI=1S/C17H25FN4OS/c1-7-21(17(23)12(2)11-24-6)16-10-22(20-14(16)4)13(3)8-15(18)9-19-5/h8-10,12H,5,7,11H2,1-4,6H3/b13-8+,15-9+
InChIKeyRKPFMDPRQZQRAN-TVXJZBATSA-N
MW352.48 g/mol
LogP3.92
Rot. Bonds8

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

N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide (PubChem CID 126685063) has the molecular formula C17H25FN4OS and a molecular weight of 352.48 g/mol. Its IUPAC name is N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide
PubChem CID126685063
Molecular FormulaC17H25FN4OS
Molecular Weight352.48 g/mol
Exact Mass352.17
IUPAC NameN-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide
SMILESC=N/C=C(F)\C=C(/C)n1cc(N(CC)C(=O)C(C)CSC)c(C)n1
InChIInChI=1S/C17H25FN4OS/c1-7-21(17(23)12(2)11-24-6)16-10-22(20-14(16)4)13(3)8-15(18)9-19-5/h8-10,12H,5,7,11H2,1-4,6H3/b13-8+,15-9+
InChIKeyRKPFMDPRQZQRAN-TVXJZBATSA-N
XLogP3.92
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide?
The IUPAC name of N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide (CID 126685063) is N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide.
What is the SMILES notation for N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide?
The canonical SMILES for N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide is C=N/C=C(F)\C=C(/C)n1cc(N(CC)C(=O)C(C)CSC)c(C)n1.
What is the InChIKey of N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide?
The InChIKey is RKPFMDPRQZQRAN-TVXJZBATSA-N. The full InChI is InChI=1S/C17H25FN4OS/c1-7-21(17(23)12(2)11-24-6)16-10-22(20-14(16)4)13(3)8-15(18)9-19-5/h8-10,12H,5,7,11H2,1-4,6H3/b13-8+,15-9+.
What are the key properties of N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide?
N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide has a molecular weight of 352.48 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 126685063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).