1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one

C13H11F3N2O2 — CID 174506740

IUPAC1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one
SMILESCc1c(C(=O)C(F)(F)F)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C13H11F3N2O2/c1-8-10(11(19)13(14,15)16)12(20)18(17(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyCHHTXOHFVQYPMT-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.23
Rot. Bonds2

About 1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one

1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one (PubChem CID 174506740) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one
PubChem CID174506740
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one
SMILESCc1c(C(=O)C(F)(F)F)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C13H11F3N2O2/c1-8-10(11(19)13(14,15)16)12(20)18(17(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyCHHTXOHFVQYPMT-UHFFFAOYSA-N
XLogP2.23
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxylate
CID 134119473
4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 12933291
1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
CID 58368347
4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 11023207
N-(4-bromo-2-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 59383941
N-(4-bromo-3-fluorophenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 59383942
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
1-methyl-3-oxo-2,5-diphenylpyrazole-4-carboxylic acid
CID 170985188
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
1,5-dimethyl-2-phenyl-4-(2,2,2-trichloro-1-hydroxyethyl)pyrazol-3-one
CID 4227069
N-(2-chloro-5-fluoro-4-hydroxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 90033637
9-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 3266318

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one?
The IUPAC name of 1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one (CID 174506740) is 1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one is Cc1c(C(=O)C(F)(F)F)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one?
The InChIKey is CHHTXOHFVQYPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-8-10(11(19)13(14,15)16)12(20)18(17(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3.
What are the key properties of 1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one?
1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one has a molecular weight of 284.24 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one is sourced from PubChem (CID 174506740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).