ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate

C25H34F2N4O5 — CID 171078882

IUPACethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn(C(C)=O)n2)C(=O)NNC)c1
InChIInChI=1S/C25H34F2N4O5/c1-6-35-22(33)17(2)14-19-8-7-9-20(15-19)24(4,23(34)29-28-5)11-12-25(26,27)16-36-21-10-13-31(30-21)18(3)32/h7-10,13,15,17,28H,6,11-12,14,16H2,1-5H3,(H,29,34)
InChIKeyZSVQRVQKEHWGDH-UHFFFAOYSA-N
MW508.57 g/mol
LogP3.29
Rot. Bonds13

About ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate

ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate (PubChem CID 171078882) has the molecular formula C25H34F2N4O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate
PubChem CID171078882
Molecular FormulaC25H34F2N4O5
Molecular Weight508.57 g/mol
Exact Mass508.25
IUPAC Nameethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn(C(C)=O)n2)C(=O)NNC)c1
InChIInChI=1S/C25H34F2N4O5/c1-6-35-22(33)17(2)14-19-8-7-9-20(15-19)24(4,23(34)29-28-5)11-12-25(26,27)16-36-21-10-13-31(30-21)18(3)32/h7-10,13,15,17,28H,6,11-12,14,16H2,1-5H3,(H,29,34)
InChIKeyZSVQRVQKEHWGDH-UHFFFAOYSA-N
XLogP3.29
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate (CID 171078882) is ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate is CCOC(=O)C(C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn(C(C)=O)n2)C(=O)NNC)c1.
What is the InChIKey of ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate?
The InChIKey is ZSVQRVQKEHWGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N4O5/c1-6-35-22(33)17(2)14-19-8-7-9-20(15-19)24(4,23(34)29-28-5)11-12-25(26,27)16-36-21-10-13-31(30-21)18(3)32/h7-10,13,15,17,28H,6,11-12,14,16H2,1-5H3,(H,29,34).
What are the key properties of ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate?
ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate has a molecular weight of 508.57 g/mol, XLogP of 3.29, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxohexan-2-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 171078882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).