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

C19H22FN3O3 — CID 7792452

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3/c1-13-17(14(2)23(3)22-13)8-9-19(25)26-12-18(24)21-11-10-15-4-6-16(20)7-5-15/h4-9H,10-12H2,1-3H3,(H,21,24)/b9-8+
InChIKeyNHPPLIOGZAIQTJ-CMDGGOBGSA-N
MW359.40 g/mol
LogP2.09
Rot. Bonds7

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

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 7792452) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
PubChem CID7792452
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3/c1-13-17(14(2)23(3)22-13)8-9-19(25)26-12-18(24)21-11-10-15-4-6-16(20)7-5-15/h4-9H,10-12H2,1-3H3,(H,21,24)/b9-8+
InChIKeyNHPPLIOGZAIQTJ-CMDGGOBGSA-N
XLogP2.09
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792453
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 8954669
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792632
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16565200
[2-(4-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792840
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793056
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767128
[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793011
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 6218455
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792921
[2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 40629704
(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-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (CID 7792452) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-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)NCCc1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is NHPPLIOGZAIQTJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-13-17(14(2)23(3)22-13)8-9-19(25)26-12-18(24)21-11-10-15-4-6-16(20)7-5-15/h4-9H,10-12H2,1-3H3,(H,21,24)/b9-8+.
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 359.40 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 7792452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).