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

C16H23FN4O — CID 126685114

IUPACN-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methylpropanamide
SMILESC=N/C=C(F)\C=C(/C)n1cc(N(CC)C(=O)C(C)C)c(C)n1
InChIInChI=1S/C16H23FN4O/c1-7-20(16(22)11(2)3)15-10-21(19-13(15)5)12(4)8-14(17)9-18-6/h8-11H,6-7H2,1-5H3/b12-8+,14-9+
InChIKeyLIPFVZYDSRPQPF-MXOVAJDFSA-N
MW306.39 g/mol
LogP3.57
Rot. Bonds6

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

N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methylpropanamide (PubChem CID 126685114) has the molecular formula C16H23FN4O and a molecular weight of 306.39 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-methylpropanamide.

Molecular Properties

Compound NameN-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methylpropanamide
PubChem CID126685114
Molecular FormulaC16H23FN4O
Molecular Weight306.39 g/mol
Exact Mass306.19
IUPAC NameN-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methylpropanamide
SMILESC=N/C=C(F)\C=C(/C)n1cc(N(CC)C(=O)C(C)C)c(C)n1
InChIInChI=1S/C16H23FN4O/c1-7-20(16(22)11(2)3)15-10-21(19-13(15)5)12(4)8-14(17)9-18-6/h8-11H,6-7H2,1-5H3/b12-8+,14-9+
InChIKeyLIPFVZYDSRPQPF-MXOVAJDFSA-N
XLogP3.57
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
CID 132292136
1-(2-Methylpropyl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]piperazin-2-one
CID 137992391
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[5-fluorohexa-1,3,5-trien-2-yl(2-methylpropyl)amino]-N-methylbut-2-enamide
CID 123823527
N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-N,2-dimethylpropanamide
CID 126685062
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
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
N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-N-methylcyclopropanecarboxamide
CID 126685085
N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-methylsulfanylpropanamide
CID 126685095
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
N-ethyl-4,4,4-trifluoro-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]butanamide
CID 130235888
N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-oxocyclopentane-1-carboxamide
CID 137379851
N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-5-oxohexanamide
CID 137379875

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-methylpropanamide?
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-methylpropanamide (CID 126685114) is N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methylpropanamide.
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-methylpropanamide?
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-methylpropanamide is C=N/C=C(F)\C=C(/C)n1cc(N(CC)C(=O)C(C)C)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-methylpropanamide?
The InChIKey is LIPFVZYDSRPQPF-MXOVAJDFSA-N. The full InChI is InChI=1S/C16H23FN4O/c1-7-20(16(22)11(2)3)15-10-21(19-13(15)5)12(4)8-14(17)9-18-6/h8-11H,6-7H2,1-5H3/b12-8+,14-9+.
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-methylpropanamide?
N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-2-methylpropanamide has a molecular weight of 306.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-methylpropanamide is sourced from PubChem (CID 126685114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).