2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C5H5F3N2O — CID 1238616

IUPAC2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C5H5F3N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2,9H,1H3
InChIKeyWQRHIGNAKDJJKN-UHFFFAOYSA-N
MW166.10 g/mol
LogP0.73
Rot. Bonds

About 2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 1238616) has the molecular formula C5H5F3N2O and a molecular weight of 166.10 g/mol. Its IUPAC name is 2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID1238616
Molecular FormulaC5H5F3N2O
Molecular Weight166.10 g/mol
Exact Mass166.04
IUPAC Name2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C5H5F3N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2,9H,1H3
InChIKeyWQRHIGNAKDJJKN-UHFFFAOYSA-N
XLogP0.73
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.10
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 1238616) is 2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cn1[nH]c(C(F)(F)F)cc1=O.
What is the InChIKey of 2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is WQRHIGNAKDJJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2,9H,1H3.
What are the key properties of 2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 166.10 g/mol, XLogP of 0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 1238616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).