2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide

C17H16F3N3O2 — CID 48550919

IUPAC2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide
SMILESCc1nn(C)c(C)c1C(=O)/C=C/c1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O2/c1-10-15(11(2)23(3)22-10)14(24)8-7-12-5-4-6-13(9-12)21-16(25)17(18,19)20/h4-9H,1-3H3,(H,21,25)/b8-7+
InChIKeyQAVUKIFRBGYWSG-BQYQJAHWSA-N
MW351.33 g/mol
LogP3.43
Rot. Bonds4

About 2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide

2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide (PubChem CID 48550919) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide
PubChem CID48550919
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide
SMILESCc1nn(C)c(C)c1C(=O)/C=C/c1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O2/c1-10-15(11(2)23(3)22-10)14(24)8-7-12-5-4-6-13(9-12)21-16(25)17(18,19)20/h4-9H,1-3H3,(H,21,25)/b8-7+
InChIKeyQAVUKIFRBGYWSG-BQYQJAHWSA-N
XLogP3.43
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
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 2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide (CID 48550919) is 2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide is Cc1nn(C)c(C)c1C(=O)/C=C/c1cccc(NC(=O)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide?
The InChIKey is QAVUKIFRBGYWSG-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-10-15(11(2)23(3)22-10)14(24)8-7-12-5-4-6-13(9-12)21-16(25)17(18,19)20/h4-9H,1-3H3,(H,21,25)/b8-7+.
What are the key properties of 2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide?
2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide has a molecular weight of 351.33 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[(E)-3-oxo-3-(1,3,5-trimethylpyrazol-4-yl)prop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 48550919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).