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

C23H30F2N4O4 — CID 171078906

IUPACmethyl 1-[[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate
SMILESCNNC(=O)C(C)(CCC(F)(F)COc1ccn[nH]1)c1cccc(CC2(C(=O)OC)CC2)c1
InChIInChI=1S/C23H30F2N4O4/c1-21(19(30)29-26-2,8-11-23(24,25)15-33-18-7-12-27-28-18)17-6-4-5-16(13-17)14-22(9-10-22)20(31)32-3/h4-7,12-13,26H,8-11,14-15H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyNLTCOGLVQIONNB-UHFFFAOYSA-N
MW464.51 g/mol
LogP2.91
Rot. Bonds12

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

methyl 1-[[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 171078906) has the molecular formula C23H30F2N4O4 and a molecular weight of 464.51 g/mol. Its IUPAC name is methyl 1-[[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate
PubChem CID171078906
Molecular FormulaC23H30F2N4O4
Molecular Weight464.51 g/mol
Exact Mass464.22
IUPAC Namemethyl 1-[[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate
SMILESCNNC(=O)C(C)(CCC(F)(F)COc1ccn[nH]1)c1cccc(CC2(C(=O)OC)CC2)c1
InChIInChI=1S/C23H30F2N4O4/c1-21(19(30)29-26-2,8-11-23(24,25)15-33-18-7-12-27-28-18)17-6-4-5-16(13-17)14-22(9-10-22)20(31)32-3/h4-7,12-13,26H,8-11,14-15H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyNLTCOGLVQIONNB-UHFFFAOYSA-N
XLogP2.91
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-[[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate (CID 171078906) is methyl 1-[[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate is CNNC(=O)C(C)(CCC(F)(F)COc1ccn[nH]1)c1cccc(CC2(C(=O)OC)CC2)c1.
What is the InChIKey of methyl 1-[[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate?
The InChIKey is NLTCOGLVQIONNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O4/c1-21(19(30)29-26-2,8-11-23(24,25)15-33-18-7-12-27-28-18)17-6-4-5-16(13-17)14-22(9-10-22)20(31)32-3/h4-7,12-13,26H,8-11,14-15H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of methyl 1-[[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate?
methyl 1-[[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 464.51 g/mol, XLogP of 2.91, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-[5,5-difluoro-2-methyl-1-(2-methylhydrazinyl)-1-oxo-6-(1H-pyrazol-5-yloxy)hexan-2-yl]phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 171078906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).