2-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

C12H12F3N3O — CID 66718608

IUPAC2-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCN(C)c1ccc(-n2[nH]c(C(F)(F)F)cc2=O)cc1
InChIInChI=1S/C12H12F3N3O/c1-17(2)8-3-5-9(6-4-8)18-11(19)7-10(16-18)12(13,14)15/h3-7,16H,1-2H3
InChIKeyZZLRIRHBBCTDPZ-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.25
Rot. Bonds2

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

2-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 66718608) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID66718608
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name2-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCN(C)c1ccc(-n2[nH]c(C(F)(F)F)cc2=O)cc1
InChIInChI=1S/C12H12F3N3O/c1-17(2)8-3-5-9(6-4-8)18-11(19)7-10(16-18)12(13,14)15/h3-7,16H,1-2H3
InChIKeyZZLRIRHBBCTDPZ-UHFFFAOYSA-N
XLogP2.25
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 66718608) is 2-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is CN(C)c1ccc(-n2[nH]c(C(F)(F)F)cc2=O)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is ZZLRIRHBBCTDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-17(2)8-3-5-9(6-4-8)18-11(19)7-10(16-18)12(13,14)15/h3-7,16H,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 271.24 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66718608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).