ethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate

C14H15F3N2O2 — CID 14874566

IUPACethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(c2ccc(C)cc2)(C(F)(F)F)C1
InChIInChI=1S/C14H15F3N2O2/c1-3-21-12(20)11-8-13(19-18-11,14(15,16)17)10-6-4-9(2)5-7-10/h4-7,19H,3,8H2,1-2H3
InChIKeyXAHNNUFJAHQOHX-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.67
Rot. Bonds3

About ethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate

ethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate (PubChem CID 14874566) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is ethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate
PubChem CID14874566
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Nameethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(c2ccc(C)cc2)(C(F)(F)F)C1
InChIInChI=1S/C14H15F3N2O2/c1-3-21-12(20)11-8-13(19-18-11,14(15,16)17)10-6-4-9(2)5-7-10/h4-7,19H,3,8H2,1-2H3
InChIKeyXAHNNUFJAHQOHX-UHFFFAOYSA-N
XLogP2.67
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-Dicarbomethoxy-5-trifluoromethyl-5-(p-tolyl)-2-pyrazoline
CID 14874568
ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 162419202
methyl 5,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 272629
ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 67765909
Methyl 5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrazole-3-carboxylate
CID 68729295
Benzyl 5-phenyl-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate
CID 170556216
ethyl 1-acetyl-5-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate
CID 171779302
3-[5-Phenyl-5-(trifluoromethyl)-1,4-dihydropyrazol-3-yl]propanoic acid
CID 175590918
methyl 4-methylidene-5,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 134811626
Ethyl 5-methyl-5-naphthalen-2-yl-1,4-dihydropyrazole-3-carboxylate
CID 162418781
Pent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate
CID 162419321
propan-2-yl 6-oxo-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 70675902

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate (CID 14874566) is ethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate is CCOC(=O)C1=NNC(c2ccc(C)cc2)(C(F)(F)F)C1.
What is the InChIKey of ethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate?
The InChIKey is XAHNNUFJAHQOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-3-21-12(20)11-8-13(19-18-11,14(15,16)17)10-6-4-9(2)5-7-10/h4-7,19H,3,8H2,1-2H3.
What are the key properties of ethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate?
ethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate has a molecular weight of 300.28 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 14874566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).