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

C11H5ClF6N2O — CID 14231213

IUPAC2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESO=C1CC(C(F)(F)F)=NN1c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H5ClF6N2O/c12-6-3-5(10(13,14)15)1-2-7(6)20-9(21)4-8(19-20)11(16,17)18/h1-3H,4H2
InChIKeyUDZWDMBETFSERO-UHFFFAOYSA-N
MW330.62 g/mol
LogP4.01
Rot. Bonds1

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

2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-pyrazol-3-one (PubChem CID 14231213) has the molecular formula C11H5ClF6N2O and a molecular weight of 330.62 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-pyrazol-3-one
PubChem CID14231213
Molecular FormulaC11H5ClF6N2O
Molecular Weight330.62 g/mol
Exact Mass330.00
IUPAC Name2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESO=C1CC(C(F)(F)F)=NN1c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H5ClF6N2O/c12-6-3-5(10(13,14)15)1-2-7(6)20-9(21)4-8(19-20)11(16,17)18/h1-3H,4H2
InChIKeyUDZWDMBETFSERO-UHFFFAOYSA-N
XLogP4.01
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.62
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chloro-3-fluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 79149899
1-[2-chloro-4-(trifluoromethyl)phenyl]piperidine-2,4-dione
CID 79515454
5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one
CID 43348631
2-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 170919950
2-(3,4-difluorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 83398209
5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one
CID 43381500
2-(3-amino-4-pyridinyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 131874581
5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 43114660
1-[2-chloro-4-(trifluoromethyl)phenyl]piperazine-2,5-dione
CID 64956068
1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502351
4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168505671
3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 63667119

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-pyrazol-3-one?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-pyrazol-3-one (CID 14231213) is 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-pyrazol-3-one is O=C1CC(C(F)(F)F)=NN1c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-pyrazol-3-one?
The InChIKey is UDZWDMBETFSERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF6N2O/c12-6-3-5(10(13,14)15)1-2-7(6)20-9(21)4-8(19-20)11(16,17)18/h1-3H,4H2.
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-pyrazol-3-one?
2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-pyrazol-3-one has a molecular weight of 330.62 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 14231213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).