methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate

C20H17F3N2O3 — CID 97426262

IUPACmethyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate
SMILESCOC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1c(Cc2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C20H17F3N2O3/c1-28-17(26)10-13(12-8-14(21)19(23)15(22)9-12)18-16(24-25-20(18)27)7-11-5-3-2-4-6-11/h2-6,8-9,13H,7,10H2,1H3,(H2,24,25,27)/t13-/m0/s1
InChIKeyBHVZTKKHGXLCAJ-ZDUSSCGKSA-N
MW390.36 g/mol
LogP3.41
Rot. Bonds6

About methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate

methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate (PubChem CID 97426262) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate
PubChem CID97426262
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Namemethyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate
SMILESCOC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1c(Cc2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C20H17F3N2O3/c1-28-17(26)10-13(12-8-14(21)19(23)15(22)9-12)18-16(24-25-20(18)27)7-11-5-3-2-4-6-11/h2-6,8-9,13H,7,10H2,1H3,(H2,24,25,27)/t13-/m0/s1
InChIKeyBHVZTKKHGXLCAJ-ZDUSSCGKSA-N
XLogP3.41
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate?
The IUPAC name of methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate (CID 97426262) is methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate?
The canonical SMILES for methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate is COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1c(Cc2ccccc2)[nH][nH]c1=O.
What is the InChIKey of methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate?
The InChIKey is BHVZTKKHGXLCAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-28-17(26)10-13(12-8-14(21)19(23)15(22)9-12)18-16(24-25-20(18)27)7-11-5-3-2-4-6-11/h2-6,8-9,13H,7,10H2,1H3,(H2,24,25,27)/t13-/m0/s1.
What are the key properties of methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate?
methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate has a molecular weight of 390.36 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trifluorophenyl)propanoate is sourced from PubChem (CID 97426262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).