[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

C18H19FN4O4 — CID 7792632

IUPAC[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C18H19FN4O4/c1-11-13(12(2)23(3)22-11)8-9-17(25)27-10-16(24)20-21-18(26)14-6-4-5-7-15(14)19/h4-9H,10H2,1-3H3,(H,20,24)(H,21,26)/b9-8+
InChIKeyJFFFEWBXOPPTJZ-CMDGGOBGSA-N
MW374.37 g/mol
LogP1.19
Rot. Bonds5

About [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 7792632) has the molecular formula C18H19FN4O4 and a molecular weight of 374.37 g/mol. Its IUPAC name is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
PubChem CID7792632
Molecular FormulaC18H19FN4O4
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)NNC(=O)c1ccccc1F
InChIInChI=1S/C18H19FN4O4/c1-11-13(12(2)23(3)22-11)8-9-17(25)27-10-16(24)20-21-18(26)14-6-4-5-7-15(14)19/h4-9H,10H2,1-3H3,(H,20,24)(H,21,26)/b9-8+
InChIKeyJFFFEWBXOPPTJZ-CMDGGOBGSA-N
XLogP1.19
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793011
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792453
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792452
[2-(4-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792840
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792983
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793021
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 8954669
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792489
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792921
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 8566630
[2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792732
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792679

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (CID 7792632) is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)NNC(=O)c1ccccc1F.
What is the InChIKey of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is JFFFEWBXOPPTJZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H19FN4O4/c1-11-13(12(2)23(3)22-11)8-9-17(25)27-10-16(24)20-21-18(26)14-6-4-5-7-15(14)19/h4-9H,10H2,1-3H3,(H,20,24)(H,21,26)/b9-8+.
What are the key properties of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 374.37 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 7792632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).