[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C22H20FN3O4 — CID 6213302

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCc1c(NC(=O)COC(=O)/C=C/c2cccc(F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H20FN3O4/c1-15-21(22(29)26(25(15)2)18-9-4-3-5-10-18)24-19(27)14-30-20(28)12-11-16-7-6-8-17(23)13-16/h3-13H,14H2,1-2H3,(H,24,27)/b12-11+
InChIKeyVEXAQYVZTKOIOR-VAWYXSNFSA-N
MW409.42 g/mol
LogP2.82
Rot. Bonds6

About [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 6213302) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID6213302
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCc1c(NC(=O)COC(=O)/C=C/c2cccc(F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H20FN3O4/c1-15-21(22(29)26(25(15)2)18-9-4-3-5-10-18)24-19(27)14-30-20(28)12-11-16-7-6-8-17(23)13-16/h3-13H,14H2,1-2H3,(H,24,27)/b12-11+
InChIKeyVEXAQYVZTKOIOR-VAWYXSNFSA-N
XLogP2.82
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 6213302) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is Cc1c(NC(=O)COC(=O)/C=C/c2cccc(F)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is VEXAQYVZTKOIOR-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-15-21(22(29)26(25(15)2)18-9-4-3-5-10-18)24-19(27)14-30-20(28)12-11-16-7-6-8-17(23)13-16/h3-13H,14H2,1-2H3,(H,24,27)/b12-11+.
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 409.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 6213302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).