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

C16H23FN4OS — CID 126685095

IUPACN-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-methylsulfanylpropanamide
SMILESC=N/C=C(F)\C=C(/C)n1cc(N(CC)C(=O)CCSC)c(C)n1
InChIInChI=1S/C16H23FN4OS/c1-6-20(16(22)7-8-23-5)15-11-21(19-13(15)3)12(2)9-14(17)10-18-4/h9-11H,4,6-8H2,1-3,5H3/b12-9+,14-10+
InChIKeyZQARFDBQTUDZHA-USTLKGCXSA-N
MW338.45 g/mol
LogP3.67
Rot. Bonds8

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

N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-methylsulfanylpropanamide (PubChem CID 126685095) has the molecular formula C16H23FN4OS and a molecular weight of 338.45 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]-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]-3-methylsulfanylpropanamide
PubChem CID126685095
Molecular FormulaC16H23FN4OS
Molecular Weight338.45 g/mol
Exact Mass338.16
IUPAC NameN-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-methylsulfanylpropanamide
SMILESC=N/C=C(F)\C=C(/C)n1cc(N(CC)C(=O)CCSC)c(C)n1
InChIInChI=1S/C16H23FN4OS/c1-6-20(16(22)7-8-23-5)15-11-21(19-13(15)3)12(2)9-14(17)10-18-4/h9-11H,4,6-8H2,1-3,5H3/b12-9+,14-10+
InChIKeyZQARFDBQTUDZHA-USTLKGCXSA-N
XLogP3.67
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.67
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]-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]-3-methylsulfanylpropanamide (CID 126685095) is N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-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]-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]-3-methylsulfanylpropanamide is C=N/C=C(F)\C=C(/C)n1cc(N(CC)C(=O)CCSC)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]-3-methylsulfanylpropanamide?
The InChIKey is ZQARFDBQTUDZHA-USTLKGCXSA-N. The full InChI is InChI=1S/C16H23FN4OS/c1-6-20(16(22)7-8-23-5)15-11-21(19-13(15)3)12(2)9-14(17)10-18-4/h9-11H,4,6-8H2,1-3,5H3/b12-9+,14-10+.
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]-3-methylsulfanylpropanamide?
N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-methylsulfanylpropanamide has a molecular weight of 338.45 g/mol, XLogP of 3.67, 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]-3-methylsulfanylpropanamide is sourced from PubChem (CID 126685095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).