methyl 2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate

C12H11F3N2O2 — CID 12914830

IUPACmethyl 2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate
SMILESCOC(=O)C1CC(C(F)(F)F)=NN1c1ccccc1
InChIInChI=1S/C12H11F3N2O2/c1-19-11(18)9-7-10(12(13,14)15)16-17(9)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyFUGOQBWSGBSOCR-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.36
Rot. Bonds2

About methyl 2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate

methyl 2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate (PubChem CID 12914830) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is methyl 2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate
PubChem CID12914830
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Namemethyl 2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate
SMILESCOC(=O)C1CC(C(F)(F)F)=NN1c1ccccc1
InChIInChI=1S/C12H11F3N2O2/c1-19-11(18)9-7-10(12(13,14)15)16-17(9)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyFUGOQBWSGBSOCR-UHFFFAOYSA-N
XLogP2.36
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of methyl 2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate (CID 12914830) is methyl 2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for methyl 2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for methyl 2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate is COC(=O)C1CC(C(F)(F)F)=NN1c1ccccc1.
What is the InChIKey of methyl 2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is FUGOQBWSGBSOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-19-11(18)9-7-10(12(13,14)15)16-17(9)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3.
What are the key properties of methyl 2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate?
methyl 2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 272.23 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 12914830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).