1-O-ethyl 5-O-methyl (4S)-2,2-difluoro-4-(3-pyrazol-1-ylphenyl)pentanedioate

C17H18F2N2O4 — CID 162398371

IUPAC1-O-ethyl 5-O-methyl (4S)-2,2-difluoro-4-(3-pyrazol-1-ylphenyl)pentanedioate
SMILESCCOC(=O)C(F)(F)C[C@H](C(=O)OC)c1cccc(-n2cccn2)c1
InChIInChI=1S/C17H18F2N2O4/c1-3-25-16(23)17(18,19)11-14(15(22)24-2)12-6-4-7-13(10-12)21-9-5-8-20-21/h4-10,14H,3,11H2,1-2H3/t14-/m0/s1
InChIKeyHUJCIWHROYPADJ-AWEZNQCLSA-N
MW352.34 g/mol
LogP2.72
Rot. Bonds7

About 1-O-ethyl 5-O-methyl (4S)-2,2-difluoro-4-(3-pyrazol-1-ylphenyl)pentanedioate

1-O-ethyl 5-O-methyl (4S)-2,2-difluoro-4-(3-pyrazol-1-ylphenyl)pentanedioate (PubChem CID 162398371) has the molecular formula C17H18F2N2O4 and a molecular weight of 352.34 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (4S)-2,2-difluoro-4-(3-pyrazol-1-ylphenyl)pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (4S)-2,2-difluoro-4-(3-pyrazol-1-ylphenyl)pentanedioate
PubChem CID162398371
Molecular FormulaC17H18F2N2O4
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name1-O-ethyl 5-O-methyl (4S)-2,2-difluoro-4-(3-pyrazol-1-ylphenyl)pentanedioate
SMILESCCOC(=O)C(F)(F)C[C@H](C(=O)OC)c1cccc(-n2cccn2)c1
InChIInChI=1S/C17H18F2N2O4/c1-3-25-16(23)17(18,19)11-14(15(22)24-2)12-6-4-7-13(10-12)21-9-5-8-20-21/h4-10,14H,3,11H2,1-2H3/t14-/m0/s1
InChIKeyHUJCIWHROYPADJ-AWEZNQCLSA-N
XLogP2.72
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (4S)-2,2-difluoro-4-(3-pyrazol-1-ylphenyl)pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (4S)-2,2-difluoro-4-(3-pyrazol-1-ylphenyl)pentanedioate (CID 162398371) is 1-O-ethyl 5-O-methyl (4S)-2,2-difluoro-4-(3-pyrazol-1-ylphenyl)pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (4S)-2,2-difluoro-4-(3-pyrazol-1-ylphenyl)pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (4S)-2,2-difluoro-4-(3-pyrazol-1-ylphenyl)pentanedioate is CCOC(=O)C(F)(F)C[C@H](C(=O)OC)c1cccc(-n2cccn2)c1.
What is the InChIKey of 1-O-ethyl 5-O-methyl (4S)-2,2-difluoro-4-(3-pyrazol-1-ylphenyl)pentanedioate?
The InChIKey is HUJCIWHROYPADJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18F2N2O4/c1-3-25-16(23)17(18,19)11-14(15(22)24-2)12-6-4-7-13(10-12)21-9-5-8-20-21/h4-10,14H,3,11H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-O-ethyl 5-O-methyl (4S)-2,2-difluoro-4-(3-pyrazol-1-ylphenyl)pentanedioate?
1-O-ethyl 5-O-methyl (4S)-2,2-difluoro-4-(3-pyrazol-1-ylphenyl)pentanedioate has a molecular weight of 352.34 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (4S)-2,2-difluoro-4-(3-pyrazol-1-ylphenyl)pentanedioate is sourced from PubChem (CID 162398371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).