5-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-2-methyl-1H-pyrazol-3-one

C12H10ClF3N2O2 — CID 118402245

IUPAC5-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(COc2cc(Cl)cc(C(F)(F)F)c2)cc1=O
InChIInChI=1S/C12H10ClF3N2O2/c1-18-11(19)5-9(17-18)6-20-10-3-7(12(14,15)16)2-8(13)4-10/h2-5,17H,6H2,1H3
InChIKeyFDGOFJAVSYGVKQ-UHFFFAOYSA-N
MW306.67 g/mol
LogP2.96
Rot. Bonds3

About 5-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-2-methyl-1H-pyrazol-3-one

5-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 118402245) has the molecular formula C12H10ClF3N2O2 and a molecular weight of 306.67 g/mol. Its IUPAC name is 5-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-2-methyl-1H-pyrazol-3-one
PubChem CID118402245
Molecular FormulaC12H10ClF3N2O2
Molecular Weight306.67 g/mol
Exact Mass306.04
IUPAC Name5-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(COc2cc(Cl)cc(C(F)(F)F)c2)cc1=O
InChIInChI=1S/C12H10ClF3N2O2/c1-18-11(19)5-9(17-18)6-20-10-3-7(12(14,15)16)2-8(13)4-10/h2-5,17H,6H2,1H3
InChIKeyFDGOFJAVSYGVKQ-UHFFFAOYSA-N
XLogP2.96
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.67
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-2-methyl-1H-pyrazol-3-one (CID 118402245) is 5-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-2-methyl-1H-pyrazol-3-one is Cn1[nH]c(COc2cc(Cl)cc(C(F)(F)F)c2)cc1=O.
What is the InChIKey of 5-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is FDGOFJAVSYGVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O2/c1-18-11(19)5-9(17-18)6-20-10-3-7(12(14,15)16)2-8(13)4-10/h2-5,17H,6H2,1H3.
What are the key properties of 5-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-2-methyl-1H-pyrazol-3-one?
5-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 306.67 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-5-(trifluoromethyl)phenoxy]methyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 118402245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).