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

C16H23FN4O — CID 137379885

IUPACN-[3-ethyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N,2-dimethylpropanamide
SMILESC=N/C=C(F)\C=C(/C)n1cc(N(C)C(=O)C(C)C)c(CC)n1
InChIInChI=1S/C16H23FN4O/c1-7-14-15(20(6)16(22)11(2)3)10-21(19-14)12(4)8-13(17)9-18-5/h8-11H,5,7H2,1-4,6H3/b12-8+,13-9+
InChIKeyZBDBWXUNFQARFY-QHKWOANTSA-N
MW306.39 g/mol
LogP3.44
Rot. Bonds6

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

N-[3-ethyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N,2-dimethylpropanamide (PubChem CID 137379885) has the molecular formula C16H23FN4O and a molecular weight of 306.39 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,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-ethyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N,2-dimethylpropanamide
PubChem CID137379885
Molecular FormulaC16H23FN4O
Molecular Weight306.39 g/mol
Exact Mass306.19
IUPAC NameN-[3-ethyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N,2-dimethylpropanamide
SMILESC=N/C=C(F)\C=C(/C)n1cc(N(C)C(=O)C(C)C)c(CC)n1
InChIInChI=1S/C16H23FN4O/c1-7-14-15(20(6)16(22)11(2)3)10-21(19-14)12(4)8-13(17)9-18-5/h8-11H,5,7H2,1-4,6H3/b12-8+,13-9+
InChIKeyZBDBWXUNFQARFY-QHKWOANTSA-N
XLogP3.44
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 ≤ 53.44
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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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,2-dimethylpropanamide?
The IUPAC name of N-[3-ethyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N,2-dimethylpropanamide (CID 137379885) is N-[3-ethyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N,2-dimethylpropanamide.
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,2-dimethylpropanamide?
The canonical SMILES for N-[3-ethyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N,2-dimethylpropanamide is C=N/C=C(F)\C=C(/C)n1cc(N(C)C(=O)C(C)C)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,2-dimethylpropanamide?
The InChIKey is ZBDBWXUNFQARFY-QHKWOANTSA-N. The full InChI is InChI=1S/C16H23FN4O/c1-7-14-15(20(6)16(22)11(2)3)10-21(19-14)12(4)8-13(17)9-18-5/h8-11H,5,7H2,1-4,6H3/b12-8+,13-9+.
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,2-dimethylpropanamide?
N-[3-ethyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N,2-dimethylpropanamide has a molecular weight of 306.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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,2-dimethylpropanamide is sourced from PubChem (CID 137379885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).