methyl 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylate

C12H9F3N2O2 — CID 12914838

IUPACmethyl 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C12H9F3N2O2/c1-19-11(18)9-7-10(12(13,14)15)16-17(9)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyLJUUNUJKMJMVRJ-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.68
Rot. Bonds2

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

methyl 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 12914838) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is methyl 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID12914838
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Namemethyl 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C12H9F3N2O2/c1-19-11(18)9-7-10(12(13,14)15)16-17(9)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyLJUUNUJKMJMVRJ-UHFFFAOYSA-N
XLogP2.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylate (CID 12914838) is methyl 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylate is COC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of methyl 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is LJUUNUJKMJMVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-19-11(18)9-7-10(12(13,14)15)16-17(9)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of methyl 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
methyl 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 270.21 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-phenyl-3-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 12914838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).