methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate

C12H9F3N2O2 — CID 121205112

IUPACmethyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C12H9F3N2O2/c1-19-11(18)10-6-9(16-17-10)7-3-2-4-8(5-7)12(13,14)15/h2-6H,1H3,(H,16,17)
InChIKeyWSRMRQLBWUJJND-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.88
Rot. Bonds2

About methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate

methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate (PubChem CID 121205112) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
PubChem CID121205112
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Namemethyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C12H9F3N2O2/c1-19-11(18)10-6-9(16-17-10)7-3-2-4-8(5-7)12(13,14)15/h2-6H,1H3,(H,16,17)
InChIKeyWSRMRQLBWUJJND-UHFFFAOYSA-N
XLogP2.88
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-1-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-one
CID 70930857
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
methyl 3-(3-bromophenyl)-1H-pyrazole-5-carboxylate
CID 45496305
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 5-amino-2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134635397
3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carbaldehyde
CID 62111840
N-[(4-methoxyphenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 46091627
methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
CID 75488127
methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate
CID 118820898

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate (CID 121205112) is methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate is COC(=O)c1cc(-c2cccc(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate?
The InChIKey is WSRMRQLBWUJJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-19-11(18)10-6-9(16-17-10)7-3-2-4-8(5-7)12(13,14)15/h2-6H,1H3,(H,16,17).
What are the key properties of methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate?
methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate has a molecular weight of 270.21 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 121205112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).