methyl (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate

C21H19F3N2O5 — CID 97496505

About methyl (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate

methyl (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate (PubChem CID 97496505) has the molecular formula C21H19F3N2O5 and a molecular weight of 436.39 g/mol. Its IUPAC name is methyl (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate
• PubChem CID: 97496505
• Molecular Formula: C21H19F3N2O5
• Molecular Weight: 436.39 g/mol
• Exact Mass: 436.12
• IUPAC Name: methyl (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate
• SMILES: COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(Cc2cc(F)c(F)cc2F)[nH][nH]c1=O
• InChI: InChI=1S/C21H19F3N2O5/c1-30-18-4-3-10(7-17(18)27)12(8-19(28)31-2)20-16(25-26-21(20)29)6-11-5-14(23)15(24)9-13(11)22/h3-5,7,9,12,27H,6,8H2,1-2H3,(H2,25,26,29)/t12-/m0/s1
• InChIKey: HWNIEKIWLBUOQM-LBPRGKRZSA-N
• XLogP: 3.12
• TPSA: 104.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.39
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate?

The IUPAC name of methyl (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate (CID 97496505) is methyl (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate.

What is the SMILES notation for methyl (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate?

The canonical SMILES for methyl (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate is COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(Cc2cc(F)c(F)cc2F)[nH][nH]c1=O.

What is the InChIKey of methyl (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate?

The InChIKey is HWNIEKIWLBUOQM-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19F3N2O5/c1-30-18-4-3-10(7-17(18)27)12(8-19(28)31-2)20-16(25-26-21(20)29)6-11-5-14(23)15(24)9-13(11)22/h3-5,7,9,12,27H,6,8H2,1-2H3,(H2,25,26,29)/t12-/m0/s1.

What are the key properties of methyl (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate?

methyl (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate has a molecular weight of 436.39 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-oxo-5-[(2,4,5-trifluorophenyl)methyl]-1,2-dihydropyrazol-4-yl]propanoate is sourced from PubChem (CID 97496505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).