methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-phenylpyrazol-3-yl)amino]propanoate

C16H17F3N4O3 — CID 4284289

IUPACmethyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-phenylpyrazol-3-yl)amino]propanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1cc(C)nn1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H17F3N4O3/c1-10-9-13(23(22-10)12-7-5-4-6-8-12)21-15(14(25)26-3,16(17,18)19)20-11(2)24/h4-9,21H,1-3H3,(H,20,24)
InChIKeySSLWMBKEHUVODX-UHFFFAOYSA-N
MW370.33 g/mol
LogP2.16
Rot. Bonds5

About methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-phenylpyrazol-3-yl)amino]propanoate

methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-phenylpyrazol-3-yl)amino]propanoate (PubChem CID 4284289) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-phenylpyrazol-3-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-phenylpyrazol-3-yl)amino]propanoate
PubChem CID4284289
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Namemethyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-phenylpyrazol-3-yl)amino]propanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1cc(C)nn1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H17F3N4O3/c1-10-9-13(23(22-10)12-7-5-4-6-8-12)21-15(14(25)26-3,16(17,18)19)20-11(2)24/h4-9,21H,1-3H3,(H,20,24)
InChIKeySSLWMBKEHUVODX-UHFFFAOYSA-N
XLogP2.16
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-phenylpyrazol-3-yl)amino]propanoate?
The IUPAC name of methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-phenylpyrazol-3-yl)amino]propanoate (CID 4284289) is methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-phenylpyrazol-3-yl)amino]propanoate.
What is the SMILES notation for methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-phenylpyrazol-3-yl)amino]propanoate?
The canonical SMILES for methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-phenylpyrazol-3-yl)amino]propanoate is COC(=O)C(NC(C)=O)(Nc1cc(C)nn1-c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-phenylpyrazol-3-yl)amino]propanoate?
The InChIKey is SSLWMBKEHUVODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3/c1-10-9-13(23(22-10)12-7-5-4-6-8-12)21-15(14(25)26-3,16(17,18)19)20-11(2)24/h4-9,21H,1-3H3,(H,20,24).
What are the key properties of methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-phenylpyrazol-3-yl)amino]propanoate?
methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-phenylpyrazol-3-yl)amino]propanoate has a molecular weight of 370.33 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-phenylpyrazol-3-yl)amino]propanoate is sourced from PubChem (CID 4284289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).