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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Related Compounds

(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-yl)butan-2-one
CID 157307666
(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
CID 157133970
(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 147503383
(3S)-4-(4-fluorobenzimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylpentan-2-one
CID 157184735
(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one)
CID 158783441
(3S)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
CID 157133974
(3S)-4-(5-fluorobenzotriazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 158915950
bis(3-(3-fluoro-4-methylpyrazol-1-yl)-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one);bis(1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-3-(3-methylpyrrol-1-yl)butan-2-one);1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutan-2-yl]-N-methylpyrrole-3-carboxamide;2-[4-isocyano-3-(trifluoromethyl)phenyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone;1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-3-(4-methylpyrazol-1-yl)butan-2-one;2-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-1-[1-(4-methylpyrazol-1-yl)cyclobutyl]ethanone
CID 158654461
(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one
CID 161247767
4-(4-fluorophenyl)sulfonyl-3-hydroxy-1-[4-isocyano-3-(1,1,2,2,2-pentafluoroethyl)phenyl]-3-methylbutan-2-one
CID 158286776
CID 160625625
CID 160625625
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;(3S)-4-(5-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;methane
CID 159760369

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).