methyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate

C13H11F3N2O3 — CID 170457610

IUPACmethyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H11F3N2O3/c1-18-7-9(11(17-18)12(19)20-2)8-5-3-4-6-10(8)21-13(14,15)16/h3-7H,1-2H3
InChIKeyNNMXPHKZDHYFDZ-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.77
Rot. Bonds3

About methyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate

methyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate (PubChem CID 170457610) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is methyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
PubChem CID170457610
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Namemethyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H11F3N2O3/c1-18-7-9(11(17-18)12(19)20-2)8-5-3-4-6-10(8)21-13(14,15)16/h3-7H,1-2H3
InChIKeyNNMXPHKZDHYFDZ-UHFFFAOYSA-N
XLogP2.77
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
CID 170457620
methyl 5-fluoro-3-[2-(trifluoromethoxy)phenyl]pyridine-2-carboxylate
CID 133089142
4-(2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 83645102
methyl 4-(4-fluorophenyl)-1-methylpyrazole-3-carboxylate
CID 154672739
methyl 3-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 134635680
methyl 6-chloro-5-[2-(trifluoromethoxy)phenyl]pyridine-2-carboxylate
CID 134635647
methyl 3-nitro-4-[2-(trifluoromethoxy)phenyl]benzoate
CID 134634430
methyl 2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134633894
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
methyl 4-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 134635550
methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 168665377
[1-methyl-3-[2-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanamine
CID 79484440

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate (CID 170457610) is methyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate is COC(=O)c1nn(C)cc1-c1ccccc1OC(F)(F)F.
What is the InChIKey of methyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
The InChIKey is NNMXPHKZDHYFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-18-7-9(11(17-18)12(19)20-2)8-5-3-4-6-10(8)21-13(14,15)16/h3-7H,1-2H3.
What are the key properties of methyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate?
methyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate has a molecular weight of 300.24 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 170457610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).