N'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]-2-fluorobenzohydrazide

C25H20FN5O2 — CID 31304372

IUPACN'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]-2-fluorobenzohydrazide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)NNC(=O)c1ccccc1F
InChIInChI=1S/C25H20FN5O2/c26-22-11-5-4-10-21(22)25(33)29-28-23(32)13-12-20-17-31(16-18-7-2-1-3-8-18)30-24(20)19-9-6-14-27-15-19/h1-15,17H,16H2,(H,28,32)(H,29,33)/b13-12+
InChIKeyXRWVOFMZHXYDFK-OUKQBFOZSA-N
MW441.47 g/mol
LogP3.61
Rot. Bonds6

About N'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]-2-fluorobenzohydrazide

N'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]-2-fluorobenzohydrazide (PubChem CID 31304372) has the molecular formula C25H20FN5O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is N'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]-2-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]-2-fluorobenzohydrazide
PubChem CID31304372
Molecular FormulaC25H20FN5O2
Molecular Weight441.47 g/mol
Exact Mass441.16
IUPAC NameN'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]-2-fluorobenzohydrazide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)NNC(=O)c1ccccc1F
InChIInChI=1S/C25H20FN5O2/c26-22-11-5-4-10-21(22)25(33)29-28-23(32)13-12-20-17-31(16-18-7-2-1-3-8-18)30-24(20)19-9-6-14-27-15-19/h1-15,17H,16H2,(H,28,32)(H,29,33)/b13-12+
InChIKeyXRWVOFMZHXYDFK-OUKQBFOZSA-N
XLogP3.61
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N'-[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 26799380
N-[(Z)-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]-2-fluorobenzamide
CID 9236811
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680908
N'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]oxolane-2-carbohydrazide
CID 60556403
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 37289245
3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide
CID 55785908
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethyl-N-methylprop-2-enamide
CID 134005696
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(2R)-1-methoxypropan-2-yl]prop-2-enamide
CID 52892746
(E)-N-(3-acetamido-2-methylphenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 24673571
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(2-methoxyethoxy)propyl]prop-2-enamide
CID 55532927
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
CID 76867642

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]-2-fluorobenzohydrazide?
The IUPAC name of N'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]-2-fluorobenzohydrazide (CID 31304372) is N'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]-2-fluorobenzohydrazide.
What is the SMILES notation for N'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]-2-fluorobenzohydrazide?
The canonical SMILES for N'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]-2-fluorobenzohydrazide is O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)NNC(=O)c1ccccc1F.
What is the InChIKey of N'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]-2-fluorobenzohydrazide?
The InChIKey is XRWVOFMZHXYDFK-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H20FN5O2/c26-22-11-5-4-10-21(22)25(33)29-28-23(32)13-12-20-17-31(16-18-7-2-1-3-8-18)30-24(20)19-9-6-14-27-15-19/h1-15,17H,16H2,(H,28,32)(H,29,33)/b13-12+.
What are the key properties of N'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]-2-fluorobenzohydrazide?
N'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]-2-fluorobenzohydrazide has a molecular weight of 441.47 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]-2-fluorobenzohydrazide is sourced from PubChem (CID 31304372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).