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

C13H13F3N2O — CID 43084361

IUPAC5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
SMILESCC(C)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C13H13F3N2O/c1-8(2)11-7-12(19)18(17-11)10-5-3-4-9(6-10)13(14,15)16/h3-6,8H,7H2,1-2H3
InChIKeyHQKYDTSUVLHPAW-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.45
Rot. Bonds2

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

5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one (PubChem CID 43084361) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
PubChem CID43084361
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
SMILESCC(C)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C13H13F3N2O/c1-8(2)11-7-12(19)18(17-11)10-5-3-4-9(6-10)13(14,15)16/h3-6,8H,7H2,1-2H3
InChIKeyHQKYDTSUVLHPAW-UHFFFAOYSA-N
XLogP3.45
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 43114660
carbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 158507762
5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one;5-methyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 162161997
5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 14231228
2-(4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one
CID 43084359
2-(3-chloro-4-methylphenyl)-5-propan-2-yl-4H-pyrazol-3-one
CID 23125339
5-(1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-4H-pyrazol-3-one
CID 167946676
2-methyl-5-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 11085932
2,8-dimethyl-5,11-bis[3-(trifluoromethyl)phenyl]-5,11-diaza-2,8-diarsatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
CID 102195126
5-propan-2-yl-1-[3-(trifluoromethyl)phenyl]triazole
CID 134105821
3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 43381303
4-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 135602314

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The IUPAC name of 5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one (CID 43084361) is 5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one.
What is the SMILES notation for 5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The canonical SMILES for 5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one is CC(C)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1.
What is the InChIKey of 5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The InChIKey is HQKYDTSUVLHPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-8(2)11-7-12(19)18(17-11)10-5-3-4-9(6-10)13(14,15)16/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one has a molecular weight of 270.25 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one is sourced from PubChem (CID 43084361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).