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

C18H23FN4O2 — CID 137379851

IUPACN-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-oxocyclopentane-1-carboxamide
SMILESC=N/C=C(F)\C=C(/C)n1cc(N(CC)C(=O)C2CCC(=O)C2)c(C)n1
InChIInChI=1S/C18H23FN4O2/c1-5-22(18(25)14-6-7-16(24)9-14)17-11-23(21-13(17)3)12(2)8-15(19)10-20-4/h8,10-11,14H,4-7,9H2,1-3H3/b12-8+,15-10+
InChIKeyWGIRQQXXLTUCSQ-AMHPPWGGSA-N
MW346.41 g/mol
LogP3.29
Rot. Bonds6

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

N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-oxocyclopentane-1-carboxamide (PubChem CID 137379851) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 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-oxocyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-oxocyclopentane-1-carboxamide
PubChem CID137379851
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC NameN-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-oxocyclopentane-1-carboxamide
SMILESC=N/C=C(F)\C=C(/C)n1cc(N(CC)C(=O)C2CCC(=O)C2)c(C)n1
InChIInChI=1S/C18H23FN4O2/c1-5-22(18(25)14-6-7-16(24)9-14)17-11-23(21-13(17)3)12(2)8-15(19)10-20-4/h8,10-11,14H,4-7,9H2,1-3H3/b12-8+,15-10+
InChIKeyWGIRQQXXLTUCSQ-AMHPPWGGSA-N
XLogP3.29
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.29
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-oxocyclopentane-1-carboxamide?
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-oxocyclopentane-1-carboxamide (CID 137379851) is N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-oxocyclopentane-1-carboxamide.
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-oxocyclopentane-1-carboxamide?
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-oxocyclopentane-1-carboxamide is C=N/C=C(F)\C=C(/C)n1cc(N(CC)C(=O)C2CCC(=O)C2)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-oxocyclopentane-1-carboxamide?
The InChIKey is WGIRQQXXLTUCSQ-AMHPPWGGSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-5-22(18(25)14-6-7-16(24)9-14)17-11-23(21-13(17)3)12(2)8-15(19)10-20-4/h8,10-11,14H,4-7,9H2,1-3H3/b12-8+,15-10+.
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-oxocyclopentane-1-carboxamide?
N-ethyl-N-[1-[(2E,4E)-4-fluoro-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methylpyrazol-4-yl]-3-oxocyclopentane-1-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 3.29, 6 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-oxocyclopentane-1-carboxamide is sourced from PubChem (CID 137379851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).