(Z)-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4-imino-N'-[(1E,3E)-penta-1,3-dienyl]but-2-enimidamide

C19H20FN5 — CID 126607534

IUPAC(Z)-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4-imino-N'-[(1E,3E)-penta-1,3-dienyl]but-2-enimidamide
SMILES[H]/N=C(/C=C\C(N)=N\C=C\C=C\C)c1cn(C)nc1-c1ccc(F)cc1
InChIInChI=1S/C19H20FN5/c1-3-4-5-12-23-18(22)11-10-17(21)16-13-25(2)24-19(16)14-6-8-15(20)9-7-14/h3-13,21H,1-2H3,(H2,22,23)/b4-3+,11-10-,12-5+,21-17-
InChIKeyOUESUGHVVSKJPQ-HONGOBHYSA-N
MW337.40 g/mol
LogP3.60
Rot. Bonds6

About (Z)-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4-imino-N'-[(1E,3E)-penta-1,3-dienyl]but-2-enimidamide

(Z)-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4-imino-N'-[(1E,3E)-penta-1,3-dienyl]but-2-enimidamide (PubChem CID 126607534) has the molecular formula C19H20FN5 and a molecular weight of 337.40 g/mol. Its IUPAC name is (Z)-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4-imino-N'-[(1E,3E)-penta-1,3-dienyl]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4-imino-N'-[(1E,3E)-penta-1,3-dienyl]but-2-enimidamide
PubChem CID126607534
Molecular FormulaC19H20FN5
Molecular Weight337.40 g/mol
Exact Mass337.17
IUPAC Name(Z)-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4-imino-N'-[(1E,3E)-penta-1,3-dienyl]but-2-enimidamide
SMILES[H]/N=C(/C=C\C(N)=N\C=C\C=C\C)c1cn(C)nc1-c1ccc(F)cc1
InChIInChI=1S/C19H20FN5/c1-3-4-5-12-23-18(22)11-10-17(21)16-13-25(2)24-19(16)14-6-8-15(20)9-7-14/h3-13,21H,1-2H3,(H2,22,23)/b4-3+,11-10-,12-5+,21-17-
InChIKeyOUESUGHVVSKJPQ-HONGOBHYSA-N
XLogP3.60
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methanol
CID 39095873
3-(4-methoxyphenyl)-1-methylpyrazole-4-carbothioamide
CID 39096392
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 134396763
3-(4-fluorophenyl)-1-propylpyrazole-4-carboxylic acid
CID 61266506
3-(3,4-dimethylphenyl)-1-methylpyrazole-4-carbothioamide
CID 39096372
[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanol
CID 69207008
2-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)ethanimidamide
CID 121213813
ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
CID 69209130
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46651776
[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-pyridinyl]methanamine
CID 73293375
4-[4-(difluoromethyl)-1-methylpyrazol-3-yl]benzaldehyde
CID 165475809
3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53033076

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4-imino-N'-[(1E,3E)-penta-1,3-dienyl]but-2-enimidamide?
The IUPAC name of (Z)-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4-imino-N'-[(1E,3E)-penta-1,3-dienyl]but-2-enimidamide (CID 126607534) is (Z)-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4-imino-N'-[(1E,3E)-penta-1,3-dienyl]but-2-enimidamide.
What is the SMILES notation for (Z)-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4-imino-N'-[(1E,3E)-penta-1,3-dienyl]but-2-enimidamide?
The canonical SMILES for (Z)-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4-imino-N'-[(1E,3E)-penta-1,3-dienyl]but-2-enimidamide is [H]/N=C(/C=C\C(N)=N\C=C\C=C\C)c1cn(C)nc1-c1ccc(F)cc1.
What is the InChIKey of (Z)-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4-imino-N'-[(1E,3E)-penta-1,3-dienyl]but-2-enimidamide?
The InChIKey is OUESUGHVVSKJPQ-HONGOBHYSA-N. The full InChI is InChI=1S/C19H20FN5/c1-3-4-5-12-23-18(22)11-10-17(21)16-13-25(2)24-19(16)14-6-8-15(20)9-7-14/h3-13,21H,1-2H3,(H2,22,23)/b4-3+,11-10-,12-5+,21-17-.
What are the key properties of (Z)-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4-imino-N'-[(1E,3E)-penta-1,3-dienyl]but-2-enimidamide?
(Z)-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4-imino-N'-[(1E,3E)-penta-1,3-dienyl]but-2-enimidamide has a molecular weight of 337.40 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-4-imino-N'-[(1E,3E)-penta-1,3-dienyl]but-2-enimidamide is sourced from PubChem (CID 126607534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).