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

C16H18F2N2O5 — CID 97265716

IUPACmethyl (3S)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC(F)F)c(OC)c1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C16H18F2N2O5/c1-8-14(15(22)20-19-8)10(7-13(21)24-3)9-4-5-11(25-16(17)18)12(6-9)23-2/h4-6,10,16H,7H2,1-3H3,(H2,19,20,22)/t10-/m0/s1
InChIKeyNUROFDOVVSFDAC-JTQLQIEISA-N
MW356.33 g/mol
LogP2.32
Rot. Bonds7

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

methyl (3S)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate (PubChem CID 97265716) has the molecular formula C16H18F2N2O5 and a molecular weight of 356.33 g/mol. Its IUPAC name is methyl (3S)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
PubChem CID97265716
Molecular FormulaC16H18F2N2O5
Molecular Weight356.33 g/mol
Exact Mass356.12
IUPAC Namemethyl (3S)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OC(F)F)c(OC)c1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C16H18F2N2O5/c1-8-14(15(22)20-19-8)10(7-13(21)24-3)9-4-5-11(25-16(17)18)12(6-9)23-2/h4-6,10,16H,7H2,1-3H3,(H2,19,20,22)/t10-/m0/s1
InChIKeyNUROFDOVVSFDAC-JTQLQIEISA-N
XLogP2.32
TPSA93.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96557163
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methyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
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methyl (3S)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)propanoate
CID 96557677
methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96558771
methyl 3-(3-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 71704699
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CID 71702707
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CID 96557762
methyl 4-[(1R)-3-methoxy-1-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-oxopropyl]benzoate
CID 97264388
methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate
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methyl (3R)-3-[4-(2-amino-2-oxoethoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
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methyl (3R)-3-(3-benzyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(3-hydroxy-4-methoxyphenyl)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The IUPAC name of methyl (3S)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate (CID 97265716) is methyl (3S)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The canonical SMILES for methyl (3S)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate is COC(=O)C[C@@H](c1ccc(OC(F)F)c(OC)c1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of methyl (3S)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The InChIKey is NUROFDOVVSFDAC-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18F2N2O5/c1-8-14(15(22)20-19-8)10(7-13(21)24-3)9-4-5-11(25-16(17)18)12(6-9)23-2/h4-6,10,16H,7H2,1-3H3,(H2,19,20,22)/t10-/m0/s1.
What are the key properties of methyl (3S)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
methyl (3S)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate has a molecular weight of 356.33 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate is sourced from PubChem (CID 97265716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).