4-[3-methoxy-3-oxo-1-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propyl]benzoic acid

C21H17F3N2O5 — CID 75356899

IUPAC4-[3-methoxy-3-oxo-1-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propyl]benzoic acid
SMILESCOC(=O)CC(c1ccc(C(=O)O)cc1)c1c(Cc2cc(F)c(F)cc2F)[nH][nH]c1=O
InChIInChI=1S/C21H17F3N2O5/c1-31-18(27)8-13(10-2-4-11(5-3-10)21(29)30)19-17(25-26-20(19)28)7-12-6-15(23)16(24)9-14(12)22/h2-6,9,13H,7-8H2,1H3,(H,29,30)(H2,25,26,28)
InChIKeyLEYFYVIQOWOQGD-UHFFFAOYSA-N
MW434.37 g/mol
LogP3.10
Rot. Bonds7

About 4-[3-methoxy-3-oxo-1-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propyl]benzoic acid

4-[3-methoxy-3-oxo-1-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propyl]benzoic acid (PubChem CID 75356899) has the molecular formula C21H17F3N2O5 and a molecular weight of 434.37 g/mol. Its IUPAC name is 4-[3-methoxy-3-oxo-1-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-methoxy-3-oxo-1-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propyl]benzoic acid
PubChem CID75356899
Molecular FormulaC21H17F3N2O5
Molecular Weight434.37 g/mol
Exact Mass434.11
IUPAC Name4-[3-methoxy-3-oxo-1-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propyl]benzoic acid
SMILESCOC(=O)CC(c1ccc(C(=O)O)cc1)c1c(Cc2cc(F)c(F)cc2F)[nH][nH]c1=O
InChIInChI=1S/C21H17F3N2O5/c1-31-18(27)8-13(10-2-4-11(5-3-10)21(29)30)19-17(25-26-20(19)28)7-12-6-15(23)16(24)9-14(12)22/h2-6,9,13H,7-8H2,1H3,(H,29,30)(H2,25,26,28)
InChIKeyLEYFYVIQOWOQGD-UHFFFAOYSA-N
XLogP3.10
TPSA112.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate
CID 97496505
methyl 3-(4-hydroxy-3-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate
CID 75356615
4-[3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoic acid
CID 71702707
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate
CID 97426262
4-[(1R)-1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-methoxy-3-oxopropyl]benzoic acid
CID 97488354
methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate
CID 97264388
methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 97425650
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 97425425
methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate
CID 97425442
methyl (3R)-3-(4-cyanophenyl)-3-[3-[(4-methoxyphenyl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]propanoate
CID 97426489
methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96558771
methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate
CID 97425255

Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-3-oxo-1-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propyl]benzoic acid?
The IUPAC name of 4-[3-methoxy-3-oxo-1-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propyl]benzoic acid (CID 75356899) is 4-[3-methoxy-3-oxo-1-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-methoxy-3-oxo-1-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propyl]benzoic acid?
The canonical SMILES for 4-[3-methoxy-3-oxo-1-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propyl]benzoic acid is COC(=O)CC(c1ccc(C(=O)O)cc1)c1c(Cc2cc(F)c(F)cc2F)[nH][nH]c1=O.
What is the InChIKey of 4-[3-methoxy-3-oxo-1-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propyl]benzoic acid?
The InChIKey is LEYFYVIQOWOQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O5/c1-31-18(27)8-13(10-2-4-11(5-3-10)21(29)30)19-17(25-26-20(19)28)7-12-6-15(23)16(24)9-14(12)22/h2-6,9,13H,7-8H2,1H3,(H,29,30)(H2,25,26,28).
What are the key properties of 4-[3-methoxy-3-oxo-1-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propyl]benzoic acid?
4-[3-methoxy-3-oxo-1-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propyl]benzoic acid has a molecular weight of 434.37 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-3-oxo-1-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propyl]benzoic acid is sourced from PubChem (CID 75356899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).