4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C13H14F3N3O — CID 103995461

IUPAC4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCC(C)c1[nH]n(-c2ccc(C(F)(F)F)cc2)c(=O)c1N
InChIInChI=1S/C13H14F3N3O/c1-7(2)11-10(17)12(20)19(18-11)9-5-3-8(4-6-9)13(14,15)16/h3-7,18H,17H2,1-2H3
InChIKeyWLWOLVZNGWATNF-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.89
Rot. Bonds2

About 4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 103995461) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID103995461
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCC(C)c1[nH]n(-c2ccc(C(F)(F)F)cc2)c(=O)c1N
InChIInChI=1S/C13H14F3N3O/c1-7(2)11-10(17)12(20)19(18-11)9-5-3-8(4-6-9)13(14,15)16/h3-7,18H,17H2,1-2H3
InChIKeyWLWOLVZNGWATNF-UHFFFAOYSA-N
XLogP2.89
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(hydroxymethyl)-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117124060
4-amino-2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one
CID 113363130
4-amino-2-(3,5-dimethylphenyl)-5-propan-2-yl-1H-pyrazol-3-one
CID 103995029
4-amino-2-(4-fluoro-2-methylphenyl)-5-propan-2-yl-1H-pyrazol-3-one
CID 113363203
5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 81248231
4-amino-2-(4-fluorophenyl)-5-(2-methylpropyl)-1H-pyrazol-3-one
CID 113363132
4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 117127653
N-butan-2-yl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 3943814
4-amino-2-(4-bromophenyl)-5-(2-methylpropyl)-1H-pyrazol-3-one
CID 113363176
2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid
CID 117124267
4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 115068762
4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one
CID 54316656

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 103995461) is 4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is CC(C)c1[nH]n(-c2ccc(C(F)(F)F)cc2)c(=O)c1N.
What is the InChIKey of 4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is WLWOLVZNGWATNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-7(2)11-10(17)12(20)19(18-11)9-5-3-8(4-6-9)13(14,15)16/h3-7,18H,17H2,1-2H3.
What are the key properties of 4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 285.27 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 103995461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).