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

C22H18F6N4O2 — CID 162161997

IUPAC5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one;5-methyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(C(F)(F)F)cc2)C(=O)C1.CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/2C11H9F3N2O/c1-7-6-10(17)16(15-7)9-4-2-8(3-5-9)11(12,13)14;1-7-5-10(17)16(15-7)9-4-2-3-8(6-9)11(12,13)14/h2-5H,6H2,1H3;2-4,6H,5H2,1H3
InChIKeyZMPNYRNXDOFOPH-UHFFFAOYSA-N
MW484.40 g/mol
LogP5.64
Rot. Bonds2

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

5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one;5-methyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one (PubChem CID 162161997) has the molecular formula C22H18F6N4O2 and a molecular weight of 484.40 g/mol. Its IUPAC name is 5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one;5-methyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one;5-methyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
PubChem CID162161997
Molecular FormulaC22H18F6N4O2
Molecular Weight484.40 g/mol
Exact Mass484.13
IUPAC Name5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one;5-methyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(C(F)(F)F)cc2)C(=O)C1.CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/2C11H9F3N2O/c1-7-6-10(17)16(15-7)9-4-2-8(3-5-9)11(12,13)14;1-7-5-10(17)16(15-7)9-4-2-3-8(6-9)11(12,13)14/h2-5H,6H2,1H3;2-4,6H,5H2,1H3
InChIKeyZMPNYRNXDOFOPH-UHFFFAOYSA-N
XLogP5.64
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.40
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 158449175
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5-methyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 142916061
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CID 139771879
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CID 5441504
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one;5-methyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one;5-methyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one (CID 162161997) is 5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one;5-methyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one;5-methyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one;5-methyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one is CC1=NN(c2ccc(C(F)(F)F)cc2)C(=O)C1.CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)C1.
What is the InChIKey of 5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one;5-methyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The InChIKey is ZMPNYRNXDOFOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H9F3N2O/c1-7-6-10(17)16(15-7)9-4-2-8(3-5-9)11(12,13)14;1-7-5-10(17)16(15-7)9-4-2-3-8(6-9)11(12,13)14/h2-5H,6H2,1H3;2-4,6H,5H2,1H3.
What are the key properties of 5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one;5-methyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one;5-methyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one has a molecular weight of 484.40 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one;5-methyl-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one is sourced from PubChem (CID 162161997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).