ethyl 3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate

C23H32F2N4O4 — CID 171079690

IUPACethyl 3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn[nH]2)C(=O)NNC)c1
InChIInChI=1S/C23H32F2N4O4/c1-5-32-20(30)16(2)13-17-7-6-8-18(14-17)22(3,21(31)29-26-4)10-11-23(24,25)15-33-19-9-12-27-28-19/h6-9,12,14,16,26H,5,10-11,13,15H2,1-4H3,(H,27,28)(H,29,31)
InChIKeyXBCPACRQQBMMMP-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.15
Rot. Bonds13

About ethyl 3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate

ethyl 3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate (PubChem CID 171079690) has the molecular formula C23H32F2N4O4 and a molecular weight of 466.53 g/mol. Its IUPAC name is ethyl 3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate
PubChem CID171079690
Molecular FormulaC23H32F2N4O4
Molecular Weight466.53 g/mol
Exact Mass466.24
IUPAC Nameethyl 3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn[nH]2)C(=O)NNC)c1
InChIInChI=1S/C23H32F2N4O4/c1-5-32-20(30)16(2)13-17-7-6-8-18(14-17)22(3,21(31)29-26-4)10-11-23(24,25)15-33-19-9-12-27-28-19/h6-9,12,14,16,26H,5,10-11,13,15H2,1-4H3,(H,27,28)(H,29,31)
InChIKeyXBCPACRQQBMMMP-UHFFFAOYSA-N
XLogP3.15
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate (CID 171079690) is ethyl 3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate is CCOC(=O)C(C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn[nH]2)C(=O)NNC)c1.
What is the InChIKey of ethyl 3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
The InChIKey is XBCPACRQQBMMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N4O4/c1-5-32-20(30)16(2)13-17-7-6-8-18(14-17)22(3,21(31)29-26-4)10-11-23(24,25)15-33-19-9-12-27-28-19/h6-9,12,14,16,26H,5,10-11,13,15H2,1-4H3,(H,27,28)(H,29,31).
What are the key properties of ethyl 3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate?
ethyl 3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate has a molecular weight of 466.53 g/mol, XLogP of 3.15, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 171079690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).