methyl 2-phenyl-2-[[3-phenyl-3-(1H-pyrazol-5-yl)prop-2-enoyl]amino]acetate

C21H19N3O3 — CID 54570913

IUPACmethyl 2-phenyl-2-[[3-phenyl-3-(1H-pyrazol-5-yl)prop-2-enoyl]amino]acetate
SMILESCOC(=O)C(NC(=O)C=C(c1ccccc1)c1ccn[nH]1)c1ccccc1
InChIInChI=1S/C21H19N3O3/c1-27-21(26)20(16-10-6-3-7-11-16)23-19(25)14-17(18-12-13-22-24-18)15-8-4-2-5-9-15/h2-14,20H,1H3,(H,22,24)(H,23,25)
InChIKeyZXEQRGJGSAFWMY-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.87
Rot. Bonds6

About methyl 2-phenyl-2-[[3-phenyl-3-(1H-pyrazol-5-yl)prop-2-enoyl]amino]acetate

methyl 2-phenyl-2-[[3-phenyl-3-(1H-pyrazol-5-yl)prop-2-enoyl]amino]acetate (PubChem CID 54570913) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl 2-phenyl-2-[[3-phenyl-3-(1H-pyrazol-5-yl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-phenyl-2-[[3-phenyl-3-(1H-pyrazol-5-yl)prop-2-enoyl]amino]acetate
PubChem CID54570913
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Namemethyl 2-phenyl-2-[[3-phenyl-3-(1H-pyrazol-5-yl)prop-2-enoyl]amino]acetate
SMILESCOC(=O)C(NC(=O)C=C(c1ccccc1)c1ccn[nH]1)c1ccccc1
InChIInChI=1S/C21H19N3O3/c1-27-21(26)20(16-10-6-3-7-11-16)23-19(25)14-17(18-12-13-22-24-18)15-8-4-2-5-9-15/h2-14,20H,1H3,(H,22,24)(H,23,25)
InChIKeyZXEQRGJGSAFWMY-UHFFFAOYSA-N
XLogP2.87
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-phenyl-2-[[3-phenyl-3-(1H-pyrazol-5-yl)prop-2-enoyl]amino]acetate?
The IUPAC name of methyl 2-phenyl-2-[[3-phenyl-3-(1H-pyrazol-5-yl)prop-2-enoyl]amino]acetate (CID 54570913) is methyl 2-phenyl-2-[[3-phenyl-3-(1H-pyrazol-5-yl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-phenyl-2-[[3-phenyl-3-(1H-pyrazol-5-yl)prop-2-enoyl]amino]acetate?
The canonical SMILES for methyl 2-phenyl-2-[[3-phenyl-3-(1H-pyrazol-5-yl)prop-2-enoyl]amino]acetate is COC(=O)C(NC(=O)C=C(c1ccccc1)c1ccn[nH]1)c1ccccc1.
What is the InChIKey of methyl 2-phenyl-2-[[3-phenyl-3-(1H-pyrazol-5-yl)prop-2-enoyl]amino]acetate?
The InChIKey is ZXEQRGJGSAFWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-27-21(26)20(16-10-6-3-7-11-16)23-19(25)14-17(18-12-13-22-24-18)15-8-4-2-5-9-15/h2-14,20H,1H3,(H,22,24)(H,23,25).
What are the key properties of methyl 2-phenyl-2-[[3-phenyl-3-(1H-pyrazol-5-yl)prop-2-enoyl]amino]acetate?
methyl 2-phenyl-2-[[3-phenyl-3-(1H-pyrazol-5-yl)prop-2-enoyl]amino]acetate has a molecular weight of 361.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2-[[3-phenyl-3-(1H-pyrazol-5-yl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 54570913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).