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

C16H23FN4OS — CID 126685080

IUPACN-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-N,2-dimethyl-3-methylsulfanylpropanamide
SMILESC=N/C=C(F)\C=C(/C)n1cc(N(C)C(=O)C(C)CSC)c(C)n1
InChIInChI=1S/C16H23FN4OS/c1-11(10-23-6)16(22)20(5)15-9-21(19-13(15)3)12(2)7-14(17)8-18-4/h7-9,11H,4,10H2,1-3,5-6H3/b12-7+,14-8+
InChIKeySEUARPIAANZOQU-BKKXBQFWSA-N
MW338.45 g/mol
LogP3.53
Rot. Bonds7

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

N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-N,2-dimethyl-3-methylsulfanylpropanamide (PubChem CID 126685080) has the molecular formula C16H23FN4OS and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-N,2-dimethyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-N,2-dimethyl-3-methylsulfanylpropanamide
PubChem CID126685080
Molecular FormulaC16H23FN4OS
Molecular Weight338.45 g/mol
Exact Mass338.16
IUPAC NameN-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-N,2-dimethyl-3-methylsulfanylpropanamide
SMILESC=N/C=C(F)\C=C(/C)n1cc(N(C)C(=O)C(C)CSC)c(C)n1
InChIInChI=1S/C16H23FN4OS/c1-11(10-23-6)16(22)20(5)15-9-21(19-13(15)3)12(2)7-14(17)8-18-4/h7-9,11H,4,10H2,1-3,5-6H3/b12-7+,14-8+
InChIKeySEUARPIAANZOQU-BKKXBQFWSA-N
XLogP3.53
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.53
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-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-N,2-dimethyl-3-methylsulfanylpropanamide?
The IUPAC name of N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-N,2-dimethyl-3-methylsulfanylpropanamide (CID 126685080) is N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-N,2-dimethyl-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-N,2-dimethyl-3-methylsulfanylpropanamide?
The canonical SMILES for N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-N,2-dimethyl-3-methylsulfanylpropanamide is C=N/C=C(F)\C=C(/C)n1cc(N(C)C(=O)C(C)CSC)c(C)n1.
What is the InChIKey of N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-N,2-dimethyl-3-methylsulfanylpropanamide?
The InChIKey is SEUARPIAANZOQU-BKKXBQFWSA-N. The full InChI is InChI=1S/C16H23FN4OS/c1-11(10-23-6)16(22)20(5)15-9-21(19-13(15)3)12(2)7-14(17)8-18-4/h7-9,11H,4,10H2,1-3,5-6H3/b12-7+,14-8+.
What are the key properties of N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-N,2-dimethyl-3-methylsulfanylpropanamide?
N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-N,2-dimethyl-3-methylsulfanylpropanamide has a molecular weight of 338.45 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-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-N,2-dimethyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 126685080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).