ethyl 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoate

C24H21F3N4O3 — CID 146569071

IUPACethyl 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCc2c(-c3ccccc3)[nH]n(-c3cc(C(F)(F)F)[nH]n3)c2=O)cc1
InChIInChI=1S/C24H21F3N4O3/c1-2-34-23(33)17-11-8-15(9-12-17)10-13-18-21(16-6-4-3-5-7-16)30-31(22(18)32)20-14-19(28-29-20)24(25,26)27/h3-9,11-12,14,30H,2,10,13H2,1H3,(H,28,29)
InChIKeyZNRNOWMXOHKTTB-UHFFFAOYSA-N
MW470.45 g/mol
LogP4.54
Rot. Bonds7

About ethyl 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoate

ethyl 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoate (PubChem CID 146569071) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is ethyl 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoate
PubChem CID146569071
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Nameethyl 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCc2c(-c3ccccc3)[nH]n(-c3cc(C(F)(F)F)[nH]n3)c2=O)cc1
InChIInChI=1S/C24H21F3N4O3/c1-2-34-23(33)17-11-8-15(9-12-17)10-13-18-21(16-6-4-3-5-7-16)30-31(22(18)32)20-14-19(28-29-20)24(25,26)27/h3-9,11-12,14,30H,2,10,13H2,1H3,(H,28,29)
InChIKeyZNRNOWMXOHKTTB-UHFFFAOYSA-N
XLogP4.54
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoate with MolForge

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Related Compounds

3-Phenylacetamidoaminopyrazole deriv. 38
CID 5331006
3-Methyl-4-({3-[3-Methyl-5-(Trifluoromethyl)phenyl]-1h-Pyrazol-5-Yl}carbamoyl)benzoic Acid
CID 91801171
benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
CID 70655056
N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 53554031
methyl 4-[3-[[amino(phenyl)methylidene]amino]-1H-pyrazol-5-yl]benzoate
CID 172434687
5-(3-fluorophenyl)-4-(2-tetrahydropyran-4-ylethyl)-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-3-ol
CID 146569070
5-(4-fluorophenyl)-4-(2-tetrahydropyran-4-ylethyl)-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-3-ol
CID 163201802
methyl 4-((3-methyl-1-phenyl-1H-pyrazol-5-yl)carbamoyl)benzoate
CID 44051569
Methyl 4-{3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-4-YL}benzoate
CID 136080433
2-[(3-methyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 3-fluorobenzoate
CID 46860460
4-(tetrahydropyran-4-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-3-ol
CID 163202269
4-[2-[5-hydroxy-3-phenyl-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-4-yl]ethyl]benzoic acid
CID 163202328

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoate?
The IUPAC name of ethyl 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoate (CID 146569071) is ethyl 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoate is CCOC(=O)c1ccc(CCc2c(-c3ccccc3)[nH]n(-c3cc(C(F)(F)F)[nH]n3)c2=O)cc1.
What is the InChIKey of ethyl 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoate?
The InChIKey is ZNRNOWMXOHKTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-2-34-23(33)17-11-8-15(9-12-17)10-13-18-21(16-6-4-3-5-7-16)30-31(22(18)32)20-14-19(28-29-20)24(25,26)27/h3-9,11-12,14,30H,2,10,13H2,1H3,(H,28,29).
What are the key properties of ethyl 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoate?
ethyl 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoate has a molecular weight of 470.45 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-oxo-5-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]benzoate is sourced from PubChem (CID 146569071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).