carbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one

C12H9F3N2O3 — CID 158507762

IUPACcarbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
SMILESCC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1.O=C=O
InChIInChI=1S/C11H9F3N2O.CO2/c1-7-5-10(17)16(15-7)9-4-2-3-8(6-9)11(12,13)14;2-1-3/h2-4,6H,5H2,1H3;
InChIKeyHKQZMKLNUCBGKN-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.23
Rot. Bonds1

About carbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one

carbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one (PubChem CID 158507762) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is carbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Namecarbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
PubChem CID158507762
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Namecarbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
SMILESCC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1.O=C=O
InChIInChI=1S/C11H9F3N2O.CO2/c1-7-5-10(17)16(15-7)9-4-2-3-8(6-9)11(12,13)14;2-1-3/h2-4,6H,5H2,1H3;
InChIKeyHKQZMKLNUCBGKN-UHFFFAOYSA-N
XLogP2.23
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one;5-methyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 162161997
5-tert-butyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 43114660
5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 43084361
5-propyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 14231228
N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]acetamide
CID 820347
bis(ethyl 3-oxobutanoate);fluoromethane;5-methyl-2-(3-methylphenyl)-4H-pyrazol-3-one;5-methyl-2-phenyl-4H-pyrazol-3-one;molecular fluorine;phenylhydrazine;[3-(trifluoromethyl)phenyl]hydrazine
CID 158449175
5-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 142916061
(4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 5441504
3-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 18439300
(4Z)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 39345856
(4Z)-5-methyl-4-[[(4R)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 51656159
3-amino-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride
CID 122715031

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The IUPAC name of carbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one (CID 158507762) is carbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one.
What is the SMILES notation for carbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The canonical SMILES for carbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one is CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1.O=C=O.
What is the InChIKey of carbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The InChIKey is HKQZMKLNUCBGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O.CO2/c1-7-5-10(17)16(15-7)9-4-2-3-8(6-9)11(12,13)14;2-1-3/h2-4,6H,5H2,1H3;.
What are the key properties of carbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
carbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one has a molecular weight of 286.21 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one is sourced from PubChem (CID 158507762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).