[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

C23H22FN3O3 — CID 7792571

IUPAC[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C23H22FN3O3/c1-15-20(16(2)27(3)26-15)13-14-21(28)30-22(17-7-5-4-6-8-17)23(29)25-19-11-9-18(24)10-12-19/h4-14,22H,1-3H3,(H,25,29)/b14-13+/t22-/m1/s1
InChIKeyFPQXFEAEZUKWEL-DGXIYAMASA-N
MW407.45 g/mol
LogP4.11
Rot. Bonds6

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 7792571) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
PubChem CID7792571
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C23H22FN3O3/c1-15-20(16(2)27(3)26-15)13-14-21(28)30-22(17-7-5-4-6-8-17)23(29)25-19-11-9-18(24)10-12-19/h4-14,22H,1-3H3,(H,25,29)/b14-13+/t22-/m1/s1
InChIKeyFPQXFEAEZUKWEL-DGXIYAMASA-N
XLogP4.11
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.11
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

Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
[2-(2-Fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791006
2-(3,5-dimethyl-1H-pyrazol-1-yl)cyclohexyl benzoate
CID 660944
[2-(Methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2427703
[2-(Benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2447752
[2-(2-Acetylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4828877
[2-(4-Fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 7997180
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821117
[1-(4-Carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16278673
[2-(Ethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2436306
[2-(2-Fluoro-4-methylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791067
[1-(4-Carbamoylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 16277892

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (CID 7792571) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(C)c1/C=C/C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is FPQXFEAEZUKWEL-DGXIYAMASA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-15-20(16(2)27(3)26-15)13-14-21(28)30-22(17-7-5-4-6-8-17)23(29)25-19-11-9-18(24)10-12-19/h4-14,22H,1-3H3,(H,25,29)/b14-13+/t22-/m1/s1.
What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 407.45 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 7792571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).