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

C12H9F3N2O2 — CID 47028697

IUPAC[2-(trifluoromethyl)phenyl]methyl 1H-pyrazole-5-carboxylate
SMILESO=C(OCc1ccccc1C(F)(F)F)c1ccn[nH]1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-4-2-1-3-8(9)7-19-11(18)10-5-6-16-17-10/h1-6H,7H2,(H,16,17)
InChIKeyMLDQATPQKREYAD-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.79
Rot. Bonds3

About [2-(trifluoromethyl)phenyl]methyl 1H-pyrazole-5-carboxylate

[2-(trifluoromethyl)phenyl]methyl 1H-pyrazole-5-carboxylate (PubChem CID 47028697) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 1H-pyrazole-5-carboxylate
PubChem CID47028697
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 1H-pyrazole-5-carboxylate
SMILESO=C(OCc1ccccc1C(F)(F)F)c1ccn[nH]1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-4-2-1-3-8(9)7-19-11(18)10-5-6-16-17-10/h1-6H,7H2,(H,16,17)
InChIKeyMLDQATPQKREYAD-UHFFFAOYSA-N
XLogP2.79
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[3-(1H-pyrazol-5-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea
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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 1H-pyrazole-5-carboxylate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 1H-pyrazole-5-carboxylate (CID 47028697) is [2-(trifluoromethyl)phenyl]methyl 1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 1H-pyrazole-5-carboxylate is O=C(OCc1ccccc1C(F)(F)F)c1ccn[nH]1.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 1H-pyrazole-5-carboxylate?
The InChIKey is MLDQATPQKREYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)9-4-2-1-3-8(9)7-19-11(18)10-5-6-16-17-10/h1-6H,7H2,(H,16,17).
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 1H-pyrazole-5-carboxylate?
[2-(trifluoromethyl)phenyl]methyl 1H-pyrazole-5-carboxylate has a molecular weight of 270.21 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 1H-pyrazole-5-carboxylate is sourced from PubChem (CID 47028697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).