ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate

C13H13F3N2O2 — CID 162419202

IUPACethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H13F3N2O2/c1-2-20-12(19)11-7-10(17-18-11)8-3-5-9(6-4-8)13(14,15)16/h3-6,10,17H,2,7H2,1H3
InChIKeyAWNZPEUPDLUXOO-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.66
Rot. Bonds3

About ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate

ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 162419202) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID162419202
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Nameethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H13F3N2O2/c1-2-20-12(19)11-7-10(17-18-11)8-3-5-9(6-4-8)13(14,15)16/h3-6,10,17H,2,7H2,1H3
InChIKeyAWNZPEUPDLUXOO-UHFFFAOYSA-N
XLogP2.66
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-Dicarbomethoxy-5-trifluoromethyl-5-(p-tolyl)-2-pyrazoline
CID 14874568
trans-5-Ethoxycarbonyl-4-phenyl-3-trifluoroacetyl-4,5-dihydro-1h-pyrazole
CID 11358919
3-Carbethoxy-5-trifluoromethyl-5-(p-tolyl)-2-pyrazoline
CID 14874566
cis-5-Ethoxycarbonyl-4-phenyl-3-trifluoroacetyl-4,5-dihydro-1h-pyrazole
CID 129784103
methyl 5-(2,3,4,5,6-pentafluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 135005924
Ethyl 4-azido-2,2-difluoro-4-(4-methylphenyl)butanoate
CID 164683208
ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 67765909
Ethyl 3-phenyl-2-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-5-carboxylate
CID 57626226
Methyl 5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrazole-3-carboxylate
CID 68729295
Ethyl 4,5-dihydro-1-methyl-5-p-tolyl-1h-pyrazole-3-carboxylate
CID 145945636
Ethyl 4,5-dihydro-1-isopropyl-5-p-tolyl-1h-pyrazole-3-carboxylate
CID 145945650
Pent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate
CID 162419321

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 162419202) is ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate is CCOC(=O)C1=NNC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is AWNZPEUPDLUXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-2-20-12(19)11-7-10(17-18-11)8-3-5-9(6-4-8)13(14,15)16/h3-6,10,17H,2,7H2,1H3.
What are the key properties of ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate?
ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 286.25 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 162419202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).