methyl 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate

C23H21FN4O4 — CID 42168727

IUPACmethyl 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate
SMILESCOC(=O)c1cc(CNC(=O)/C=C/c2cccc(F)c2)cc(NC(=O)Cn2cccn2)c1
InChIInChI=1S/C23H21FN4O4/c1-32-23(31)18-10-17(12-20(13-18)27-22(30)15-28-9-3-8-26-28)14-25-21(29)7-6-16-4-2-5-19(24)11-16/h2-13H,14-15H2,1H3,(H,25,29)(H,27,30)/b7-6+
InChIKeyTWRWDGUVZCURCI-VOTSOKGWSA-N
MW436.44 g/mol
LogP2.78
Rot. Bonds8

About methyl 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate

methyl 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate (PubChem CID 42168727) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is methyl 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate
PubChem CID42168727
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Namemethyl 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate
SMILESCOC(=O)c1cc(CNC(=O)/C=C/c2cccc(F)c2)cc(NC(=O)Cn2cccn2)c1
InChIInChI=1S/C23H21FN4O4/c1-32-23(31)18-10-17(12-20(13-18)27-22(30)15-28-9-3-8-26-28)14-25-21(29)7-6-16-4-2-5-19(24)11-16/h2-13H,14-15H2,1H3,(H,25,29)(H,27,30)/b7-6+
InChIKeyTWRWDGUVZCURCI-VOTSOKGWSA-N
XLogP2.78
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
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 methyl 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate?
The IUPAC name of methyl 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate (CID 42168727) is methyl 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate.
What is the SMILES notation for methyl 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate?
The canonical SMILES for methyl 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate is COC(=O)c1cc(CNC(=O)/C=C/c2cccc(F)c2)cc(NC(=O)Cn2cccn2)c1.
What is the InChIKey of methyl 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate?
The InChIKey is TWRWDGUVZCURCI-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-32-23(31)18-10-17(12-20(13-18)27-22(30)15-28-9-3-8-26-28)14-25-21(29)7-6-16-4-2-5-19(24)11-16/h2-13H,14-15H2,1H3,(H,25,29)(H,27,30)/b7-6+.
What are the key properties of methyl 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate?
methyl 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate has a molecular weight of 436.44 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-5-[(2-pyrazol-1-ylacetyl)amino]benzoate is sourced from PubChem (CID 42168727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).