1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrazol-1-yl)butan-2-one

C17H16F3N3O — CID 160974575

IUPAC1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrazol-1-yl)butan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc(C)n2)cc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O/c1-11-7-8-23(22-11)16(2,3)15(24)10-12-5-6-14(21-4)13(9-12)17(18,19)20/h5-9H,10H2,1-3H3
InChIKeyAADULRHLDCMMIV-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.31
Rot. Bonds4

About 1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrazol-1-yl)butan-2-one

1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrazol-1-yl)butan-2-one (PubChem CID 160974575) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is 1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrazol-1-yl)butan-2-one.

Molecular Properties

Compound Name1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrazol-1-yl)butan-2-one
PubChem CID160974575
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC Name1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrazol-1-yl)butan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc(C)n2)cc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O/c1-11-7-8-23(22-11)16(2,3)15(24)10-12-5-6-14(21-4)13(9-12)17(18,19)20/h5-9H,10H2,1-3H3
InChIKeyAADULRHLDCMMIV-UHFFFAOYSA-N
XLogP4.31
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrazol-1-yl)butan-2-one?
The IUPAC name of 1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrazol-1-yl)butan-2-one (CID 160974575) is 1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrazol-1-yl)butan-2-one.
What is the SMILES notation for 1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrazol-1-yl)butan-2-one?
The canonical SMILES for 1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrazol-1-yl)butan-2-one is [C-]#[N+]c1ccc(CC(=O)C(C)(C)n2ccc(C)n2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrazol-1-yl)butan-2-one?
The InChIKey is AADULRHLDCMMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O/c1-11-7-8-23(22-11)16(2,3)15(24)10-12-5-6-14(21-4)13(9-12)17(18,19)20/h5-9H,10H2,1-3H3.
What are the key properties of 1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrazol-1-yl)butan-2-one?
1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrazol-1-yl)butan-2-one has a molecular weight of 335.33 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrazol-1-yl)butan-2-one is sourced from PubChem (CID 160974575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).