benzyl 5-phenyl-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate

C18H15F3N2O2 — CID 170556216

IUPACbenzyl 5-phenyl-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate
SMILESO=C(OCc1ccccc1)C1=NNC(c2ccccc2)(C(F)(F)F)C1
InChIInChI=1S/C18H15F3N2O2/c19-18(20,21)17(14-9-5-2-6-10-14)11-15(22-23-17)16(24)25-12-13-7-3-1-4-8-13/h1-10,23H,11-12H2
InChIKeyVORQIZJHAXRRMO-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.54
Rot. Bonds4

About benzyl 5-phenyl-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate

benzyl 5-phenyl-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate (PubChem CID 170556216) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is benzyl 5-phenyl-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-phenyl-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate
PubChem CID170556216
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Namebenzyl 5-phenyl-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate
SMILESO=C(OCc1ccccc1)C1=NNC(c2ccccc2)(C(F)(F)F)C1
InChIInChI=1S/C18H15F3N2O2/c19-18(20,21)17(14-9-5-2-6-10-14)11-15(22-23-17)16(24)25-12-13-7-3-1-4-8-13/h1-10,23H,11-12H2
InChIKeyVORQIZJHAXRRMO-UHFFFAOYSA-N
XLogP3.54
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-phenyl-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate?
The IUPAC name of benzyl 5-phenyl-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate (CID 170556216) is benzyl 5-phenyl-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for benzyl 5-phenyl-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for benzyl 5-phenyl-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate is O=C(OCc1ccccc1)C1=NNC(c2ccccc2)(C(F)(F)F)C1.
What is the InChIKey of benzyl 5-phenyl-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate?
The InChIKey is VORQIZJHAXRRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c19-18(20,21)17(14-9-5-2-6-10-14)11-15(22-23-17)16(24)25-12-13-7-3-1-4-8-13/h1-10,23H,11-12H2.
What are the key properties of benzyl 5-phenyl-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate?
benzyl 5-phenyl-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate has a molecular weight of 348.32 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-phenyl-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 170556216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).