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

C18H25FN4O2 — CID 137379875

IUPACN-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-5-oxohexanamide
SMILESC=N/C=C(F)\C=C(/C)n1cc(N(CC)C(=O)CCCC(C)=O)c(C)n1
InChIInChI=1S/C18H25FN4O2/c1-6-22(18(25)9-7-8-14(3)24)17-12-23(21-15(17)4)13(2)10-16(19)11-20-5/h10-12H,5-9H2,1-4H3/b13-10+,16-11+
InChIKeyDCCAJMPGZMHSJI-WFVPKAAFSA-N
MW348.42 g/mol
LogP3.68
Rot. Bonds9

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

N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-5-oxohexanamide (PubChem CID 137379875) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 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]-5-oxohexanamide.

Molecular Properties

Compound NameN-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-5-oxohexanamide
PubChem CID137379875
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC NameN-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-5-oxohexanamide
SMILESC=N/C=C(F)\C=C(/C)n1cc(N(CC)C(=O)CCCC(C)=O)c(C)n1
InChIInChI=1S/C18H25FN4O2/c1-6-22(18(25)9-7-8-14(3)24)17-12-23(21-15(17)4)13(2)10-16(19)11-20-5/h10-12H,5-9H2,1-4H3/b13-10+,16-11+
InChIKeyDCCAJMPGZMHSJI-WFVPKAAFSA-N
XLogP3.68
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.68
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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Related Compounds

N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-N,2-dimethylpropanamide
CID 126685062
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]-2-methylpropanamide
CID 126685114
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-[3-ethyl-1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N,2-dimethylpropanamide
CID 137379885
ethylidene-[3-methyl-1-(2H-pyridin-1-id-5-yl)pyrazol-4-yl]-[4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pentanoyl]azanium
CID 137147213
N-[1-[(3E,5Z)-6-aminohexa-1,3,5-trien-3-yl]-3-methylpyrazol-4-yl]-N-ethyl-3-[methyl(3,3,3-trifluoropropyl)amino]propanamide
CID 148516100

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]-5-oxohexanamide?
The IUPAC name of N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-5-oxohexanamide (CID 137379875) is N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-5-oxohexanamide.
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]-5-oxohexanamide?
The canonical SMILES for N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-5-oxohexanamide is C=N/C=C(F)\C=C(/C)n1cc(N(CC)C(=O)CCCC(C)=O)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]-5-oxohexanamide?
The InChIKey is DCCAJMPGZMHSJI-WFVPKAAFSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-6-22(18(25)9-7-8-14(3)24)17-12-23(21-15(17)4)13(2)10-16(19)11-20-5/h10-12H,5-9H2,1-4H3/b13-10+,16-11+.
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]-5-oxohexanamide?
N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-5-oxohexanamide has a molecular weight of 348.42 g/mol, XLogP of 3.68, 9 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]-5-oxohexanamide is sourced from PubChem (CID 137379875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).