2-methyl-4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

C11H10F6N4O2 — CID 177210826

IUPAC2-methyl-4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)c(Cc2c(C(F)(F)F)[nH]n(C)c2=O)c1=O
InChIInChI=1S/C11H10F6N4O2/c1-20-8(22)4(6(18-20)10(12,13)14)3-5-7(11(15,16)17)19-21(2)9(5)23/h18-19H,3H2,1-2H3
InChIKeyJQCKPLSYEDKEAV-UHFFFAOYSA-N
MW344.22 g/mol
LogP1.37
Rot. Bonds2

About 2-methyl-4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

2-methyl-4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 177210826) has the molecular formula C11H10F6N4O2 and a molecular weight of 344.22 g/mol. Its IUPAC name is 2-methyl-4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID177210826
Molecular FormulaC11H10F6N4O2
Molecular Weight344.22 g/mol
Exact Mass344.07
IUPAC Name2-methyl-4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)c(Cc2c(C(F)(F)F)[nH]n(C)c2=O)c1=O
InChIInChI=1S/C11H10F6N4O2/c1-20-8(22)4(6(18-20)10(12,13)14)3-5-7(11(15,16)17)19-21(2)9(5)23/h18-19H,3H2,1-2H3
InChIKeyJQCKPLSYEDKEAV-UHFFFAOYSA-N
XLogP1.37
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(2-methylprop-2-enyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 10421000
2-methyl-4-[3-(methylamino)propyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 15205529
2-methyl-4-propyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 162568368
2-ethyl-4-[(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazol-3-one
CID 154665018
4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 170298843
4-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 174458814

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 177210826) is 2-methyl-4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is Cn1[nH]c(C(F)(F)F)c(Cc2c(C(F)(F)F)[nH]n(C)c2=O)c1=O.
What is the InChIKey of 2-methyl-4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is JQCKPLSYEDKEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6N4O2/c1-20-8(22)4(6(18-20)10(12,13)14)3-5-7(11(15,16)17)19-21(2)9(5)23/h18-19H,3H2,1-2H3.
What are the key properties of 2-methyl-4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-methyl-4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 344.22 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 177210826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).