5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one

C13H13ClF3N3O — CID 43348631

IUPAC5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)C1
InChIInChI=1S/C13H13ClF3N3O/c1-12(2,3)9-5-10(21)20(19-9)11-8(14)4-7(6-18-11)13(15,16)17/h4,6H,5H2,1-3H3
InChIKeyWFNYMRVICLJWBC-UHFFFAOYSA-N
MW319.71 g/mol
LogP3.89
Rot. Bonds1

About 5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one

5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one (PubChem CID 43348631) has the molecular formula C13H13ClF3N3O and a molecular weight of 319.71 g/mol. Its IUPAC name is 5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one
PubChem CID43348631
Molecular FormulaC13H13ClF3N3O
Molecular Weight319.71 g/mol
Exact Mass319.07
IUPAC Name5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)C1
InChIInChI=1S/C13H13ClF3N3O/c1-12(2,3)9-5-10(21)20(19-9)11-8(14)4-7(6-18-11)13(15,16)17/h4,6H,5H2,1-3H3
InChIKeyWFNYMRVICLJWBC-UHFFFAOYSA-N
XLogP3.89
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 43114660
2-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 14231213
(1S,5R)-8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-one
CID 125116837
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-propan-2-ylpyrrolidin-2-one
CID 67953081
5-tert-butyl-2-(2-chlorophenyl)-4H-pyrazol-3-one
CID 43381500
N-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
CID 25266737
3-chloro-2-pyrazol-1-yl-5-(trifluoromethyl)pyridine
CID 1478737
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663830
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715768
N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 153173947
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-methylpropanenitrile
CID 1478430
8-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63770283

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one (CID 43348631) is 5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one is CC(C)(C)C1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)C1.
What is the InChIKey of 5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one?
The InChIKey is WFNYMRVICLJWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O/c1-12(2,3)9-5-10(21)20(19-9)11-8(14)4-7(6-18-11)13(15,16)17/h4,6H,5H2,1-3H3.
What are the key properties of 5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one?
5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one has a molecular weight of 319.71 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one is sourced from PubChem (CID 43348631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).